N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide

C21H19FN4O3 — CID 139444604

IUPACN-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)N[C@H]3COc4ccc(F)cc4NC3=O)n[nH]2)cc1
InChIInChI=1S/C21H19FN4O3/c1-12-2-4-13(5-3-12)8-15-10-17(26-25-15)20(27)24-18-11-29-19-7-6-14(22)9-16(19)23-21(18)28/h2-7,9-10,18H,8,11H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyLRSUDRIISDYPAB-SFHVURJKSA-N
MW394.41 g/mol
LogP2.58
Rot. Bonds4

About N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide

N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 139444604) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID139444604
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)N[C@H]3COc4ccc(F)cc4NC3=O)n[nH]2)cc1
InChIInChI=1S/C21H19FN4O3/c1-12-2-4-13(5-3-12)8-15-10-17(26-25-15)20(27)24-18-11-29-19-7-6-14(22)9-16(19)23-21(18)28/h2-7,9-10,18H,8,11H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyLRSUDRIISDYPAB-SFHVURJKSA-N
XLogP2.58
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide (CID 139444604) is N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide is Cc1ccc(Cc2cc(C(=O)N[C@H]3COc4ccc(F)cc4NC3=O)n[nH]2)cc1.
What is the InChIKey of N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is LRSUDRIISDYPAB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-12-2-4-13(5-3-12)8-15-10-17(26-25-15)20(27)24-18-11-29-19-7-6-14(22)9-16(19)23-21(18)28/h2-7,9-10,18H,8,11H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 139444604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).