(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate

C28H28ClN3O5 — CID 18992998

IUPAC(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCOc1cccc(OC(=O)NC2C(=O)N(CCC(C)C)c3cc(Cl)ccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H28ClN3O5/c1-18(2)14-15-31-24-16-19(29)12-13-23(24)32(20-8-5-4-6-9-20)27(34)25(26(31)33)30-28(35)37-22-11-7-10-21(17-22)36-3/h4-13,16-18,25H,14-15H2,1-3H3,(H,30,35)
InChIKeyYXHZIJSFTKQVLG-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.56
Rot. Bonds7

About (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate

(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 18992998) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
PubChem CID18992998
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC Name(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCOc1cccc(OC(=O)NC2C(=O)N(CCC(C)C)c3cc(Cl)ccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H28ClN3O5/c1-18(2)14-15-31-24-16-19(29)12-13-23(24)32(20-8-5-4-6-9-20)27(34)25(26(31)33)30-28(35)37-22-11-7-10-21(17-22)36-3/h4-13,16-18,25H,14-15H2,1-3H3,(H,30,35)
InChIKeyYXHZIJSFTKQVLG-UHFFFAOYSA-N
XLogP5.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 18992998) is (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate is COc1cccc(OC(=O)NC2C(=O)N(CCC(C)C)c3cc(Cl)ccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is YXHZIJSFTKQVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-18(2)14-15-31-24-16-19(29)12-13-23(24)32(20-8-5-4-6-9-20)27(34)25(26(31)33)30-28(35)37-22-11-7-10-21(17-22)36-3/h4-13,16-18,25H,14-15H2,1-3H3,(H,30,35).
What are the key properties of (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate?
(3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 522.00 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) N-[7-chloro-5-(3-methylbutyl)-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 18992998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).