1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C12H16N2O — CID 115098473

IUPAC1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc2c(c1)NC(=O)C(C)CN2C
InChIInChI=1S/C12H16N2O/c1-8-4-5-11-10(6-8)13-12(15)9(2)7-14(11)3/h4-6,9H,7H2,1-3H3,(H,13,15)
InChIKeyMTSVAZDPESWQJE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.02
Rot. Bonds

About 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 115098473) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID115098473
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCc1ccc2c(c1)NC(=O)C(C)CN2C
InChIInChI=1S/C12H16N2O/c1-8-4-5-11-10(6-8)13-12(15)9(2)7-14(11)3/h4-6,9H,7H2,1-3H3,(H,13,15)
InChIKeyMTSVAZDPESWQJE-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-1,5-Benzodiazepin-2-one, 2,3,4,5-tetrahydro-4-methyl-
CID 19868
4,7,8-Trimethyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 248471
1,3,4,5-Tetrahydro-3,7,8-trimethyl-2H-1,5-benzodiazepin-2-one
CID 295543
2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 223771
3-Piperidin-1-yl-N-m-tolyl-propionamide
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2'-Amino-4'-trifluoromethylacetanilide
CID 2779452
(4r)-4-Methyl-1,3,4,5-tetrahydro-2h-1,5-benzodiazepin-2-one
CID 735747
N-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 719536
N-(2,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 771787
3-(4-ethylpiperazin-1-yl)-N-(2-methylphenyl)propanamide
CID 772589
N-[4-(1-azepanylmethyl)phenyl]acetamide
CID 785804
N-(2,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 937387

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 115098473) is 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is Cc1ccc2c(c1)NC(=O)C(C)CN2C.
What is the InChIKey of 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is MTSVAZDPESWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-4-5-11-10(6-8)13-12(15)9(2)7-14(11)3/h4-6,9H,7H2,1-3H3,(H,13,15).
What are the key properties of 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115098473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).