(3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C38H40F2N10O4 — CID 157169737

IUPAC(3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCC[C@@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.CC[C@@H]1COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/2C19H20FN5O2/c1-3-13-10-27-16-5-4-12(20)8-14(16)11(2)22-17-6-7-25-18(24-17)15(9-21-25)19(26)23-13;1-3-13-9-21-19(26)15-10-22-25-7-6-17(24-18(15)25)23-11(2)14-8-12(20)4-5-16(14)27-13/h4-9,11,13H,3,10H2,1-2H3,(H,22,24)(H,23,26);4-8,10-11,13H,3,9H2,1-2H3,(H,21,26)(H,23,24)/t2*11-,13-/m11/s1
InChIKeyANIAIDROYMKVNL-AOSDUNGSSA-N
MW738.80 g/mol
LogP5.88
Rot. Bonds2

About (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 157169737) has the molecular formula C38H40F2N10O4 and a molecular weight of 738.80 g/mol. Its IUPAC name is (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID157169737
Molecular FormulaC38H40F2N10O4
Molecular Weight738.80 g/mol
Exact Mass738.32
IUPAC Name(3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCC[C@@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.CC[C@@H]1COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/2C19H20FN5O2/c1-3-13-10-27-16-5-4-12(20)8-14(16)11(2)22-17-6-7-25-18(24-17)15(9-21-25)19(26)23-13;1-3-13-9-21-19(26)15-10-22-25-7-6-17(24-18(15)25)23-11(2)14-8-12(20)4-5-16(14)27-13/h4-9,11,13H,3,10H2,1-2H3,(H,22,24)(H,23,26);4-8,10-11,13H,3,9H2,1-2H3,(H,21,26)(H,23,24)/t2*11-,13-/m11/s1
InChIKeyANIAIDROYMKVNL-AOSDUNGSSA-N
XLogP5.88
TPSA161.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.80
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 157169737) is (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is CC[C@@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.CC[C@@H]1COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is ANIAIDROYMKVNL-AOSDUNGSSA-N. The full InChI is InChI=1S/2C19H20FN5O2/c1-3-13-10-27-16-5-4-12(20)8-14(16)11(2)22-17-6-7-25-18(24-17)15(9-21-25)19(26)23-13;1-3-13-9-21-19(26)15-10-22-25-7-6-17(24-18(15)25)23-11(2)14-8-12(20)4-5-16(14)27-13/h4-9,11,13H,3,10H2,1-2H3,(H,22,24)(H,23,26);4-8,10-11,13H,3,9H2,1-2H3,(H,21,26)(H,23,24)/t2*11-,13-/m11/s1.
What are the key properties of (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 738.80 g/mol, XLogP of 5.88, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-11-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(3R,12R)-12-ethyl-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 157169737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).