1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C24H23ClN4O3 — CID 95646476

IUPAC1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)c4c3CCCCC4)cc2NC1=O
InChIInChI=1S/C24H23ClN4O3/c1-14-23(30)27-19-13-16(9-12-21(19)32-14)26-24(31)22-18-5-3-2-4-6-20(18)29(28-22)17-10-7-15(25)8-11-17/h7-14H,2-6H2,1H3,(H,26,31)(H,27,30)/t14-/m0/s1
InChIKeyVTUJGMUGPXWGMR-AWEZNQCLSA-N
MW450.93 g/mol
LogP4.77
Rot. Bonds3

About 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 95646476) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID95646476
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)c4c3CCCCC4)cc2NC1=O
InChIInChI=1S/C24H23ClN4O3/c1-14-23(30)27-19-13-16(9-12-21(19)32-14)26-24(31)22-18-5-3-2-4-6-20(18)29(28-22)17-10-7-15(25)8-11-17/h7-14H,2-6H2,1H3,(H,26,31)(H,27,30)/t14-/m0/s1
InChIKeyVTUJGMUGPXWGMR-AWEZNQCLSA-N
XLogP4.77
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24610301
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 51939879
1-(2-fluorophenyl)-6-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-oxopyridazine-3-carboxamide
CID 9147954
5-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 46516497
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 41251415
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9145501
N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30806254
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18271875
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9147336
4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 95646476) is 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)c4c3CCCCC4)cc2NC1=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is VTUJGMUGPXWGMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-14-23(30)27-19-13-16(9-12-21(19)32-14)26-24(31)22-18-5-3-2-4-6-20(18)29(28-22)17-10-7-15(25)8-11-17/h7-14H,2-6H2,1H3,(H,26,31)(H,27,30)/t14-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 95646476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).