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

C25H25BrN2O4 — CID 50791584

IUPAC4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCC1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C25H25BrN2O4/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)
InChIKeyAUPQUXQUTSSIOS-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.05
Rot. Bonds4

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

4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (PubChem CID 50791584) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
PubChem CID50791584
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide
SMILESCC1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C25H25BrN2O4/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)
InChIKeyAUPQUXQUTSSIOS-UHFFFAOYSA-N
XLogP5.05
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The IUPAC name of 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide (CID 50791584) is 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is CC1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
The InChIKey is AUPQUXQUTSSIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4/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).
What are the key properties of 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide?
4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide has a molecular weight of 497.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-N-cyclopentyl-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide is sourced from PubChem (CID 50791584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).