phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate

C27H27N3O4 — CID 10813726

IUPACphenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H27N3O4/c1-19(2)17-18-29-22-15-9-10-16-23(22)30(20-11-5-3-6-12-20)26(32)24(25(29)31)28-27(33)34-21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3,(H,28,33)
InChIKeyPSGHOROKJUNAFR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.90
Rot. Bonds6

About phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate

phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 10813726) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
PubChem CID10813726
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namephenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H27N3O4/c1-19(2)17-18-29-22-15-9-10-16-23(22)30(20-11-5-3-6-12-20)26(32)24(25(29)31)28-27(33)34-21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3,(H,28,33)
InChIKeyPSGHOROKJUNAFR-UHFFFAOYSA-N
XLogP4.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 10813726) is phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is CC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is PSGHOROKJUNAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19(2)17-18-29-22-15-9-10-16-23(22)30(20-11-5-3-6-12-20)26(32)24(25(29)31)28-27(33)34-21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3,(H,28,33).
What are the key properties of phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10813726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).