(2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone

C18H16N2O — CID 71428742

IUPAC(2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone
SMILESCC1=Nc2ccc(C(=O)c3ccccc3)cc2N=C(C)C1
InChIInChI=1S/C18H16N2O/c1-12-10-13(2)20-17-11-15(8-9-16(17)19-12)18(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyLHMBBICBDPWDMJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.51
Rot. Bonds2

About (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone

(2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone (PubChem CID 71428742) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone
PubChem CID71428742
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone
SMILESCC1=Nc2ccc(C(=O)c3ccccc3)cc2N=C(C)C1
InChIInChI=1S/C18H16N2O/c1-12-10-13(2)20-17-11-15(8-9-16(17)19-12)18(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyLHMBBICBDPWDMJ-UHFFFAOYSA-N
XLogP4.51
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
[3,4-bis(trimethylsilyl)phenyl]-phenylmethanone
CID 11609549
(2-methyl-4-pyridinyl)-phenylmethanone
CID 12913274
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone?
The IUPAC name of (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone (CID 71428742) is (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone.
What is the SMILES notation for (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone?
The canonical SMILES for (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone is CC1=Nc2ccc(C(=O)c3ccccc3)cc2N=C(C)C1.
What is the InChIKey of (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone?
The InChIKey is LHMBBICBDPWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-12-10-13(2)20-17-11-15(8-9-16(17)19-12)18(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3.
What are the key properties of (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone?
(2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone has a molecular weight of 276.34 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3H-1,5-benzodiazepin-7-yl)-phenylmethanone is sourced from PubChem (CID 71428742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).