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

C28H32N2O5 — CID 92749436

IUPAC(3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)c3oc4ccccc4c3OC[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H32N2O5/c1-18(2)34-21-14-12-19(13-15-21)16-30-26(31)25-24(22-10-6-7-11-23(22)35-25)33-17-28(30,3)27(32)29-20-8-4-5-9-20/h6-7,10-15,18,20H,4-5,8-9,16-17H2,1-3H3,(H,29,32)/t28-/m0/s1
InChIKeyRGCNQRIMXIJZOH-NDEPHWFRSA-N
MW476.57 g/mol
LogP5.07
Rot. Bonds6

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

(3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (PubChem CID 92749436) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
PubChem CID92749436
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCC(C)Oc1ccc(CN2C(=O)c3oc4ccccc4c3OC[C@@]2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C28H32N2O5/c1-18(2)34-21-14-12-19(13-15-21)16-30-26(31)25-24(22-10-6-7-11-23(22)35-25)33-17-28(30,3)27(32)29-20-8-4-5-9-20/h6-7,10-15,18,20H,4-5,8-9,16-17H2,1-3H3,(H,29,32)/t28-/m0/s1
InChIKeyRGCNQRIMXIJZOH-NDEPHWFRSA-N
XLogP5.07
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 101398328
N-cyclopentyl-4-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 50791554
N-cyclopentyl-3-methyl-4-[(2-methylphenyl)methyl]-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 50791551
N-cyclopentyl-4-[(2-fluorophenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 50791582
(11S)-N-cyclohexyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737698
(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721549
(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740843
methyl (6S)-6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744789
methyl (6R)-6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744788
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
N-cycloheptyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 20907899
(3S)-4-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
CID 92891579

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The IUPAC name of (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (CID 92749436) is (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is CC(C)Oc1ccc(CN2C(=O)c3oc4ccccc4c3OC[C@@]2(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The InChIKey is RGCNQRIMXIJZOH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18(2)34-21-14-12-19(13-15-21)16-30-26(31)25-24(22-10-6-7-11-23(22)35-25)33-17-28(30,3)27(32)29-20-8-4-5-9-20/h6-7,10-15,18,20H,4-5,8-9,16-17H2,1-3H3,(H,29,32)/t28-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
(3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopentyl-3-methyl-5-oxo-4-[(4-propan-2-yloxyphenyl)methyl]-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is sourced from PubChem (CID 92749436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).