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

C22H21FN4O3 — CID 118557312

IUPACN-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)N[C@H]3COc4ccc(F)cc4N(C)C3=O)n[nH]2)cc1
InChIInChI=1S/C22H21FN4O3/c1-13-3-5-14(6-4-13)9-16-11-17(26-25-16)21(28)24-18-12-30-20-8-7-15(23)10-19(20)27(2)22(18)29/h3-8,10-11,18H,9,12H2,1-2H3,(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyQYSFQDRECUHOGC-SFHVURJKSA-N
MW408.43 g/mol
LogP2.60
Rot. Bonds4

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

N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 118557312) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID118557312
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)N[C@H]3COc4ccc(F)cc4N(C)C3=O)n[nH]2)cc1
InChIInChI=1S/C22H21FN4O3/c1-13-3-5-14(6-4-13)9-16-11-17(26-25-16)21(28)24-18-12-30-20-8-7-15(23)10-19(20)27(2)22(18)29/h3-8,10-11,18H,9,12H2,1-2H3,(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyQYSFQDRECUHOGC-SFHVURJKSA-N
XLogP2.60
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide (CID 118557312) is N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide is Cc1ccc(Cc2cc(C(=O)N[C@H]3COc4ccc(F)cc4N(C)C3=O)n[nH]2)cc1.
What is the InChIKey of N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is QYSFQDRECUHOGC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-13-3-5-14(6-4-13)9-16-11-17(26-25-16)21(28)24-18-12-30-20-8-7-15(23)10-19(20)27(2)22(18)29/h3-8,10-11,18H,9,12H2,1-2H3,(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).