(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide

C22H17ClF3N3O4 — CID 58600769

IUPAC(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c1OC[C@@H](O)CN2c1ncccc1Cl
InChIInChI=1S/C22H17ClF3N3O4/c23-17-4-2-10-27-20(17)29-11-14(30)12-32-19-16(3-1-5-18(19)29)21(31)28-13-6-8-15(9-7-13)33-22(24,25)26/h1-10,14,30H,11-12H2,(H,28,31)/t14-/m0/s1
InChIKeyFHDDOJBQCOHEPU-AWEZNQCLSA-N
MW479.84 g/mol
LogP4.78
Rot. Bonds4

About (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide

(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide (PubChem CID 58600769) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
PubChem CID58600769
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC Name(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c1OC[C@@H](O)CN2c1ncccc1Cl
InChIInChI=1S/C22H17ClF3N3O4/c23-17-4-2-10-27-20(17)29-11-14(30)12-32-19-16(3-1-5-18(19)29)21(31)28-13-6-8-15(9-7-13)33-22(24,25)26/h1-10,14,30H,11-12H2,(H,28,31)/t14-/m0/s1
InChIKeyFHDDOJBQCOHEPU-AWEZNQCLSA-N
XLogP4.78
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide
CID 157290768
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940
4-(3-chloro-2-pyridinyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503628
4-(3-chloro-2-pyridinyl)-N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11583759
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11280957
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956
2-amino-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 62060327
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600805
(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600890
4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600740
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372947

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
The IUPAC name of (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide (CID 58600769) is (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide.
What is the SMILES notation for (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
The canonical SMILES for (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c1OC[C@@H](O)CN2c1ncccc1Cl.
What is the InChIKey of (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
The InChIKey is FHDDOJBQCOHEPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c23-17-4-2-10-27-20(17)29-11-14(30)12-32-19-16(3-1-5-18(19)29)21(31)28-13-6-8-15(9-7-13)33-22(24,25)26/h1-10,14,30H,11-12H2,(H,28,31)/t14-/m0/s1.
What are the key properties of (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide has a molecular weight of 479.84 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide is sourced from PubChem (CID 58600769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).