(3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide

C25H25FN2O4 — CID 92749438

IUPAC(3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C25H25FN2O4/c1-25(24(30)27-18-9-2-3-10-18)15-31-21-19-11-4-5-12-20(19)32-22(21)23(29)28(25)14-16-7-6-8-17(26)13-16/h4-8,11-13,18H,2-3,9-10,14-15H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyFCFUZHFVKBJAMI-VWLOTQADSA-N
MW436.48 g/mol
LogP4.42
Rot. Bonds4

About (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide

(3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (PubChem CID 92749438) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
PubChem CID92749438
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name(3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C25H25FN2O4/c1-25(24(30)27-18-9-2-3-10-18)15-31-21-19-11-4-5-12-20(19)32-22(21)23(29)28(25)14-16-7-6-8-17(26)13-16/h4-8,11-13,18H,2-3,9-10,14-15H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyFCFUZHFVKBJAMI-VWLOTQADSA-N
XLogP4.42
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (CID 92749438) is (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is C[C@@]1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The InChIKey is FCFUZHFVKBJAMI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-25(24(30)27-18-9-2-3-10-18)15-31-21-19-11-4-5-12-20(19)32-22(21)23(29)28(25)14-16-7-6-8-17(26)13-16/h4-8,11-13,18H,2-3,9-10,14-15H2,1H3,(H,27,30)/t25-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
(3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is sourced from PubChem (CID 92749438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).