3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C27H27ClN2O — CID 3458256

IUPAC3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C27H27ClN2O/c1-4-19(3)25-27(31)30(17-20-10-8-9-18(2)15-20)24-14-13-22(28)16-23(24)26(29-25)21-11-6-5-7-12-21/h5-16,19,25H,4,17H2,1-3H3
InChIKeyQNAAQYPNHRMQJJ-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.45
Rot. Bonds5

About 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3458256) has the molecular formula C27H27ClN2O and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID3458256
Molecular FormulaC27H27ClN2O
Molecular Weight430.98 g/mol
Exact Mass430.18
IUPAC Name3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C27H27ClN2O/c1-4-19(3)25-27(31)30(17-20-10-8-9-18(2)15-20)24-14-13-22(28)16-23(24)26(29-25)21-11-6-5-7-12-21/h5-16,19,25H,4,17H2,1-3H3
InChIKeyQNAAQYPNHRMQJJ-UHFFFAOYSA-N
XLogP6.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 3458256) is 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cccc(C)c2)C1=O.
What is the InChIKey of 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QNAAQYPNHRMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O/c1-4-19(3)25-27(31)30(17-20-10-8-9-18(2)15-20)24-14-13-22(28)16-23(24)26(29-25)21-11-6-5-7-12-21/h5-16,19,25H,4,17H2,1-3H3.
What are the key properties of 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 430.98 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3458256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).