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

C26H28N2O4 — CID 92901582

IUPAC(3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3oc4ccccc4c3OC[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C26H28N2O4/c1-17-11-13-18(14-12-17)15-28-24(29)23-22(20-9-5-6-10-21(20)32-23)31-16-26(28,2)25(30)27-19-7-3-4-8-19/h5-6,9-14,19H,3-4,7-8,15-16H2,1-2H3,(H,27,30)/t26-/m0/s1
InChIKeyXAGMHADHCYQXBP-SANMLTNESA-N
MW432.52 g/mol
LogP4.59
Rot. Bonds4

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

(3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (PubChem CID 92901582) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
PubChem CID92901582
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3oc4ccccc4c3OC[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C26H28N2O4/c1-17-11-13-18(14-12-17)15-28-24(29)23-22(20-9-5-6-10-21(20)32-23)31-16-26(28,2)25(30)27-19-7-3-4-8-19/h5-6,9-14,19H,3-4,7-8,15-16H2,1-2H3,(H,27,30)/t26-/m0/s1
InChIKeyXAGMHADHCYQXBP-SANMLTNESA-N
XLogP4.59
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (CID 92901582) is (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is Cc1ccc(CN2C(=O)c3oc4ccccc4c3OC[C@@]2(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The InChIKey is XAGMHADHCYQXBP-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-11-13-18(14-12-17)15-28-24(29)23-22(20-9-5-6-10-21(20)32-23)31-16-26(28,2)25(30)27-19-7-3-4-8-19/h5-6,9-14,19H,3-4,7-8,15-16H2,1-2H3,(H,27,30)/t26-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
(3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is sourced from PubChem (CID 92901582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).