5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide

C23H18ClF2N3O4 — CID 157290768

IUPAC5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide
SMILESCC(F)(F)Oc1ccc(NC(=O)c2cccc3c2OCC(=O)CN3c2ncccc2Cl)cc1
InChIInChI=1S/C23H18ClF2N3O4/c1-23(25,26)33-16-9-7-14(8-10-16)28-22(31)17-4-2-6-19-20(17)32-13-15(30)12-29(19)21-18(24)5-3-11-27-21/h2-11H,12-13H2,1H3,(H,28,31)
InChIKeyBATUZDUKWCVYDL-UHFFFAOYSA-N
MW473.86 g/mol
LogP5.08
Rot. Bonds5

About 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide

5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide (PubChem CID 157290768) has the molecular formula C23H18ClF2N3O4 and a molecular weight of 473.86 g/mol. Its IUPAC name is 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide
PubChem CID157290768
Molecular FormulaC23H18ClF2N3O4
Molecular Weight473.86 g/mol
Exact Mass473.10
IUPAC Name5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide
SMILESCC(F)(F)Oc1ccc(NC(=O)c2cccc3c2OCC(=O)CN3c2ncccc2Cl)cc1
InChIInChI=1S/C23H18ClF2N3O4/c1-23(25,26)33-16-9-7-14(8-10-16)28-22(31)17-4-2-6-19-20(17)32-13-15(30)12-29(19)21-18(24)5-3-11-27-21/h2-11H,12-13H2,1H3,(H,28,31)
InChIKeyBATUZDUKWCVYDL-UHFFFAOYSA-N
XLogP5.08
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 58600769
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
N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11705165
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-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600805
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11280957
(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
N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600965
4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601006

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide?
The IUPAC name of 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide (CID 157290768) is 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide.
What is the SMILES notation for 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide?
The canonical SMILES for 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide is CC(F)(F)Oc1ccc(NC(=O)c2cccc3c2OCC(=O)CN3c2ncccc2Cl)cc1.
What is the InChIKey of 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide?
The InChIKey is BATUZDUKWCVYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4/c1-23(25,26)33-16-9-7-14(8-10-16)28-22(31)17-4-2-6-19-20(17)32-13-15(30)12-29(19)21-18(24)5-3-11-27-21/h2-11H,12-13H2,1H3,(H,28,31).
What are the key properties of 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide?
5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide has a molecular weight of 473.86 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-pyridinyl)-N-[4-(1,1-difluoroethoxy)phenyl]-3-oxo-4H-1,5-benzoxazepine-9-carboxamide is sourced from PubChem (CID 157290768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).