7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene

C30H31ClN2O — CID 143452604

IUPAC7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene
SMILESCCCc1ccc2c(c1)C=CCC2.Cc1ccc(C2=NC(C)C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O.C13H16/c1-10-3-5-12(6-4-10)16-14-9-13(18)7-8-15(14)20-17(21)11(2)19-16;1-2-5-11-8-9-12-6-3-4-7-13(12)10-11/h3-9,11H,1-2H3,(H,20,21);4,7-10H,2-3,5-6H2,1H3
InChIKeyNBTNKAVCLKNDAO-UHFFFAOYSA-N
MW471.04 g/mol
LogP7.42
Rot. Bonds3

About 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene

7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene (PubChem CID 143452604) has the molecular formula C30H31ClN2O and a molecular weight of 471.04 g/mol. Its IUPAC name is 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene.

Molecular Properties

Compound Name7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene
PubChem CID143452604
Molecular FormulaC30H31ClN2O
Molecular Weight471.04 g/mol
Exact Mass470.21
IUPAC Name7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene
SMILESCCCc1ccc2c(c1)C=CCC2.Cc1ccc(C2=NC(C)C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C17H15ClN2O.C13H16/c1-10-3-5-12(6-4-10)16-14-9-13(18)7-8-15(14)20-17(21)11(2)19-16;1-2-5-11-8-9-12-6-3-4-7-13(12)10-11/h3-9,11H,1-2H3,(H,20,21);4,7-10H,2-3,5-6H2,1H3
InChIKeyNBTNKAVCLKNDAO-UHFFFAOYSA-N
XLogP7.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene?
The IUPAC name of 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene (CID 143452604) is 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene.
What is the SMILES notation for 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene?
The canonical SMILES for 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene is CCCc1ccc2c(c1)C=CCC2.Cc1ccc(C2=NC(C)C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene?
The InChIKey is NBTNKAVCLKNDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O.C13H16/c1-10-3-5-12(6-4-10)16-14-9-13(18)7-8-15(14)20-17(21)11(2)19-16;1-2-5-11-8-9-12-6-3-4-7-13(12)10-11/h3-9,11H,1-2H3,(H,20,21);4,7-10H,2-3,5-6H2,1H3.
What are the key properties of 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene?
7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene has a molecular weight of 471.04 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;6-propyl-1,2-dihydronaphthalene is sourced from PubChem (CID 143452604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).