4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide

C26H26FN5O5 — CID 167516177

IUPAC4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(C(=O)N3CCC(O)C3)cc21
InChIInChI=1S/C26H26FN5O5/c1-30-22-11-18(24(34)31-8-7-20(33)14-31)5-6-23(22)37-15-21(25(30)35)29-26(36)32-13-17(12-28-32)9-16-3-2-4-19(27)10-16/h2-6,10-13,20-21,33H,7-9,14-15H2,1H3,(H,29,36)/t20?,21-/m0/s1
InChIKeyXMEQLYJCHWYHFE-LBAQZLPGSA-N
MW507.52 g/mol
LogP1.80
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide

4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 167516177) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
PubChem CID167516177
Molecular FormulaC26H26FN5O5
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(C(=O)N3CCC(O)C3)cc21
InChIInChI=1S/C26H26FN5O5/c1-30-22-11-18(24(34)31-8-7-20(33)14-31)5-6-23(22)37-15-21(25(30)35)29-26(36)32-13-17(12-28-32)9-16-3-2-4-19(27)10-16/h2-6,10-13,20-21,33H,7-9,14-15H2,1H3,(H,29,36)/t20?,21-/m0/s1
InChIKeyXMEQLYJCHWYHFE-LBAQZLPGSA-N
XLogP1.80
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide (CID 167516177) is 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)COc2ccc(C(=O)N3CCC(O)C3)cc21.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
The InChIKey is XMEQLYJCHWYHFE-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-30-22-11-18(24(34)31-8-7-20(33)14-31)5-6-23(22)37-15-21(25(30)35)29-26(36)32-13-17(12-28-32)9-16-3-2-4-19(27)10-16/h2-6,10-13,20-21,33H,7-9,14-15H2,1H3,(H,29,36)/t20?,21-/m0/s1.
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide?
4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 167516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).