7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C28H29ClN2O2 — CID 66741919

IUPAC7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCc1cc(CC)cc(CC2N=C(c3ccc(OC)cc3)c3cc(Cl)ccc3N(C)C2=O)c1
InChIInChI=1S/C28H29ClN2O2/c1-5-18-13-19(6-2)15-20(14-18)16-25-28(32)31(3)26-12-9-22(29)17-24(26)27(30-25)21-7-10-23(33-4)11-8-21/h7-15,17,25H,5-6,16H2,1-4H3
InChIKeyQHACMNSZILKLPM-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.90
Rot. Bonds6

About 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 66741919) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID66741919
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCCc1cc(CC)cc(CC2N=C(c3ccc(OC)cc3)c3cc(Cl)ccc3N(C)C2=O)c1
InChIInChI=1S/C28H29ClN2O2/c1-5-18-13-19(6-2)15-20(14-18)16-25-28(32)31(3)26-12-9-22(29)17-24(26)27(30-25)21-7-10-23(33-4)11-8-21/h7-15,17,25H,5-6,16H2,1-4H3
InChIKeyQHACMNSZILKLPM-UHFFFAOYSA-N
XLogP5.90
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 66741919) is 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CCc1cc(CC)cc(CC2N=C(c3ccc(OC)cc3)c3cc(Cl)ccc3N(C)C2=O)c1.
What is the InChIKey of 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QHACMNSZILKLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-5-18-13-19(6-2)15-20(14-18)16-25-28(32)31(3)26-12-9-22(29)17-24(26)27(30-25)21-7-10-23(33-4)11-8-21/h7-15,17,25H,5-6,16H2,1-4H3.
What are the key properties of 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 461.01 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 66741919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).