ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one

C67H77F3N18O12 — CID 157361748

IUPACethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
SMILESCCOC(=O)c1cnn2cc3c(nc12)N([C@H](C)c1cc(F)cnc1OC[C@@H](C)NC(=O)OC(C)(C)C)[C@H](C)CO3.C[C@@H]1COc2ncc(F)cc2[C@@H](C)N2c3nc4c(cnn4cc3OC[C@H]2C)C(=O)N1.C[C@@H]1COc2ncc(F)cc2[C@H](C)N2c3nc4c(cnn4cc3OC[C@H]2C)C(=O)N1
InChIInChI=1S/C27H35FN6O6.2C20H21FN6O3/c1-8-37-25(35)20-11-30-33-12-21-23(32-22(20)33)34(16(3)14-38-21)17(4)19-9-18(28)10-29-24(19)39-13-15(2)31-26(36)40-27(5,6)7;2*1-10-8-30-20-14(4-13(21)5-22-20)12(3)27-11(2)9-29-16-7-26-17(25-18(16)27)15(6-23-26)19(28)24-10/h9-12,15-17H,8,13-14H2,1-7H3,(H,31,36);2*4-7,10-12H,8-9H2,1-3H3,(H,24,28)/t15-,16-,17-;10-,11-,12+;10-,11-,12-/m111/s1
InChIKeyBISILXUTVWWMMH-WUDPFODVSA-N
MW1383.46 g/mol
LogP8.33
Rot. Bonds8

About ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one

ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one (PubChem CID 157361748) has the molecular formula C67H77F3N18O12 and a molecular weight of 1383.46 g/mol. Its IUPAC name is ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one.

Molecular Properties

Compound Nameethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
PubChem CID157361748
Molecular FormulaC67H77F3N18O12
Molecular Weight1383.46 g/mol
Exact Mass1382.59
IUPAC Nameethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
SMILESCCOC(=O)c1cnn2cc3c(nc12)N([C@H](C)c1cc(F)cnc1OC[C@@H](C)NC(=O)OC(C)(C)C)[C@H](C)CO3.C[C@@H]1COc2ncc(F)cc2[C@@H](C)N2c3nc4c(cnn4cc3OC[C@H]2C)C(=O)N1.C[C@@H]1COc2ncc(F)cc2[C@H](C)N2c3nc4c(cnn4cc3OC[C@H]2C)C(=O)N1
InChIInChI=1S/C27H35FN6O6.2C20H21FN6O3/c1-8-37-25(35)20-11-30-33-12-21-23(32-22(20)33)34(16(3)14-38-21)17(4)19-9-18(28)10-29-24(19)39-13-15(2)31-26(36)40-27(5,6)7;2*1-10-8-30-20-14(4-13(21)5-22-20)12(3)27-11(2)9-29-16-7-26-17(25-18(16)27)15(6-23-26)19(28)24-10/h9-12,15-17H,8,13-14H2,1-7H3,(H,31,36);2*4-7,10-12H,8-9H2,1-3H3,(H,24,28)/t15-,16-,17-;10-,11-,12+;10-,11-,12-/m111/s1
InChIKeyBISILXUTVWWMMH-WUDPFODVSA-N
XLogP8.33
TPSA317.17 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.46
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one with MolForge

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Related Compounds

Enbezotinib
CID 146662764
Enbezotinib (enantiomer)
CID 153506575
N-[6-[[5-[[8-[(5-fluoro-6-methyl-2-pyridinyl)carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]oxy]-3-pyridinyl]methoxy]-2-pyridinyl]-6-pyridin-3-yloxy-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 123767034
ethyl 5-[[(1R)-1-[5-fluoro-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxy-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 124174443
ethyl 5-[2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589543
Ethyl 5-[1-[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-pyridinyl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 145224690
(3S,7R)-12-fluoro-18,18-dihydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662748
(3S,7R)-12-fluoro-19,19-dimethyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662752
(3S,7R,17R)-12-fluoro-17-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662755
(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662760
CID 146662761
CID 146662761
(3S,7R,18S)-12-fluoro-18-hydroxy-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662762

Frequently Asked Questions

What is the IUPAC name of ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
The IUPAC name of ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one (CID 157361748) is ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one.
What is the SMILES notation for ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
The canonical SMILES for ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one is CCOC(=O)c1cnn2cc3c(nc12)N([C@H](C)c1cc(F)cnc1OC[C@@H](C)NC(=O)OC(C)(C)C)[C@H](C)CO3.C[C@@H]1COc2ncc(F)cc2[C@@H](C)N2c3nc4c(cnn4cc3OC[C@H]2C)C(=O)N1.C[C@@H]1COc2ncc(F)cc2[C@H](C)N2c3nc4c(cnn4cc3OC[C@H]2C)C(=O)N1.
What is the InChIKey of ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
The InChIKey is BISILXUTVWWMMH-WUDPFODVSA-N. The full InChI is InChI=1S/C27H35FN6O6.2C20H21FN6O3/c1-8-37-25(35)20-11-30-33-12-21-23(32-22(20)33)34(16(3)14-38-21)17(4)19-9-18(28)10-29-24(19)39-13-15(2)31-26(36)40-27(5,6)7;2*1-10-8-30-20-14(4-13(21)5-22-20)12(3)27-11(2)9-29-16-7-26-17(25-18(16)27)15(6-23-26)19(28)24-10/h9-12,15-17H,8,13-14H2,1-7H3,(H,31,36);2*4-7,10-12H,8-9H2,1-3H3,(H,24,28)/t15-,16-,17-;10-,11-,12+;10-,11-,12-/m111/s1.
What are the key properties of ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one?
ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one has a molecular weight of 1383.46 g/mol, XLogP of 8.33, 8 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12R)-13-[(1R)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]ethyl]-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one;(7R,16S,18R)-13-fluoro-7,16,18-trimethyl-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one is sourced from PubChem (CID 157361748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).