(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

C28H25FN4O6 — CID 59158474

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCc3ccc(OC)cc3)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C28H25FN4O6/c1-30-26(35)20-14-33-23-22(31-13-17(25(23)39-20)11-15-3-7-18(29)8-4-15)24(34)21(28(33)37)27(36)32-12-16-5-9-19(38-2)10-6-16/h3-10,13,20,34H,11-12,14H2,1-2H3,(H,30,35)(H,32,36)/t20-/m0/s1
InChIKeyOVHHDYXTWSSUAS-FQEVSTJZSA-N
MW532.53 g/mol
LogP2.28
Rot. Bonds7

About (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 59158474) has the molecular formula C28H25FN4O6 and a molecular weight of 532.53 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID59158474
Molecular FormulaC28H25FN4O6
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCc3ccc(OC)cc3)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C28H25FN4O6/c1-30-26(35)20-14-33-23-22(31-13-17(25(23)39-20)11-15-3-7-18(29)8-4-15)24(34)21(28(33)37)27(36)32-12-16-5-9-19(38-2)10-6-16/h3-10,13,20,34H,11-12,14H2,1-2H3,(H,30,35)(H,32,36)/t20-/m0/s1
InChIKeyOVHHDYXTWSSUAS-FQEVSTJZSA-N
XLogP2.28
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 59158474) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The canonical SMILES for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is CNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCc3ccc(OC)cc3)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The InChIKey is OVHHDYXTWSSUAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25FN4O6/c1-30-26(35)20-14-33-23-22(31-13-17(25(23)39-20)11-15-3-7-18(29)8-4-15)24(34)21(28(33)37)27(36)32-12-16-5-9-19(38-2)10-6-16/h3-10,13,20,34H,11-12,14H2,1-2H3,(H,30,35)(H,32,36)/t20-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 532.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-[(4-methoxyphenyl)methyl]-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 59158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).