(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C34H41F2N7O4 — CID 171462820

IUPAC(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCOc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCC(F)(F)C[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C34H41F2N7O4/c1-18-24-7-6-19-14-26(43(30(19)39-24)10-5-9-34(35,36)16-21-12-22(21)32(44)38-18)31-40-25-13-20(15-28(47-4)29(25)41(31)2)33(45)42-11-8-27(46-3)23(37)17-42/h6-7,13-15,18,21-23,27H,5,8-12,16-17,37H2,1-4H3,(H,38,44)/t18-,21+,22-,23+,27-/m1/s1
InChIKeyXHWBXXLAHDNWQX-ZAEDXQPCSA-N
MW649.74 g/mol
LogP4.42
Rot. Bonds4

About (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 171462820) has the molecular formula C34H41F2N7O4 and a molecular weight of 649.74 g/mol. Its IUPAC name is (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

Compound Name(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
PubChem CID171462820
Molecular FormulaC34H41F2N7O4
Molecular Weight649.74 g/mol
Exact Mass649.32
IUPAC Name(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCOc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCC(F)(F)C[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C34H41F2N7O4/c1-18-24-7-6-19-14-26(43(30(19)39-24)10-5-9-34(35,36)16-21-12-22(21)32(44)38-18)31-40-25-13-20(15-28(47-4)29(25)41(31)2)33(45)42-11-8-27(46-3)23(37)17-42/h6-7,13-15,18,21-23,27H,5,8-12,16-17,37H2,1-4H3,(H,38,44)/t18-,21+,22-,23+,27-/m1/s1
InChIKeyXHWBXXLAHDNWQX-ZAEDXQPCSA-N
XLogP4.42
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.74
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one with MolForge

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Related Compounds

(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462746
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462468
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462481
(2R,5R,7R)-14-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462044
(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462819
(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462614
(2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one
CID 171462111
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027
(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-8-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166561060
(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one
CID 171462372
(2R,5R,7R)-14-[6-[(3S,4R)-3-amino-4-(difluoromethoxy)piperidine-1-carbonyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462033

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The IUPAC name of (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 171462820) is (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.
What is the SMILES notation for (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The canonical SMILES for (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is COc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCC(F)(F)C[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12.
What is the InChIKey of (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The InChIKey is XHWBXXLAHDNWQX-ZAEDXQPCSA-N. The full InChI is InChI=1S/C34H41F2N7O4/c1-18-24-7-6-19-14-26(43(30(19)39-24)10-5-9-34(35,36)16-21-12-22(21)32(44)38-18)31-40-25-13-20(15-28(47-4)29(25)41(31)2)33(45)42-11-8-27(46-3)23(37)17-42/h6-7,13-15,18,21-23,27H,5,8-12,16-17,37H2,1-4H3,(H,38,44)/t18-,21+,22-,23+,27-/m1/s1.
What are the key properties of (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 649.74 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 171462820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).