N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide

C28H28ClN3O4 — CID 44578913

IUPACN-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2c2ccccc2)cc1
InChIInChI=1S/C28H28ClN3O4/c1-31-24-14-11-21(29)16-23(24)28(20-6-4-3-5-7-20)32(18-27(31)35)26(34)17-30-25(33)15-10-19-8-12-22(36-2)13-9-19/h3-9,11-14,16,28H,10,15,17-18H2,1-2H3,(H,30,33)
InChIKeyLTKBJSJHKAFSBR-UHFFFAOYSA-N
MW506.00 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide

N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 44578913) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide
PubChem CID44578913
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC NameN-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2c2ccccc2)cc1
InChIInChI=1S/C28H28ClN3O4/c1-31-24-14-11-21(29)16-23(24)28(20-6-4-3-5-7-20)32(18-27(31)35)26(34)17-30-25(33)15-10-19-8-12-22(36-2)13-9-19/h3-9,11-14,16,28H,10,15,17-18H2,1-2H3,(H,30,33)
InChIKeyLTKBJSJHKAFSBR-UHFFFAOYSA-N
XLogP3.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide (CID 44578913) is N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2c2ccccc2)cc1.
What is the InChIKey of N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is LTKBJSJHKAFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-31-24-14-11-21(29)16-23(24)28(20-6-4-3-5-7-20)32(18-27(31)35)26(34)17-30-25(33)15-10-19-8-12-22(36-2)13-9-19/h3-9,11-14,16,28H,10,15,17-18H2,1-2H3,(H,30,33).
What are the key properties of N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide?
N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 506.00 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-1-methyl-2-oxo-5-phenyl-3,5-dihydro-1,4-benzodiazepin-4-yl)-2-oxoethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 44578913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).