(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H28FN5O2 — CID 92874537

IUPAC(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C31H28FN5O2/c1-3-39-28-17-8-7-15-26(28)33-31(38)36-20-25-21(2)34-37(24-13-5-4-6-14-24)30(25)35-18-10-16-27(35)29(36)22-11-9-12-23(32)19-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1
InChIKeyQCJFGHSANIKZTO-LJAQVGFWSA-N
MW521.60 g/mol
LogP6.65
Rot. Bonds5

About (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874537) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92874537
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C31H28FN5O2/c1-3-39-28-17-8-7-15-26(28)33-31(38)36-20-25-21(2)34-37(24-13-5-4-6-14-24)30(25)35-18-10-16-27(35)29(36)22-11-9-12-23(32)19-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1
InChIKeyQCJFGHSANIKZTO-LJAQVGFWSA-N
XLogP6.65
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348175
N-(2,4-difluorophenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348516
N-(2,5-difluorophenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348511
(9S)-N-(2,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874533
ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92892460
ethyl 2-[[(9S)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92892459
(9R)-9-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224964
N-(3,5-dimethylphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348499
9-(3-fluorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797818
(9R)-N-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224849
(9S)-N-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224847
methyl 3-[[9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]benzoate
CID 46348518

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874537) is (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCOc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(F)c1.
What is the InChIKey of (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is QCJFGHSANIKZTO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-3-39-28-17-8-7-15-26(28)33-31(38)36-20-25-21(2)34-37(24-13-5-4-6-14-24)30(25)35-18-10-16-27(35)29(36)22-11-9-12-23(32)19-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1.
What are the key properties of (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).