(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone

C21H20N2O — CID 10710524

IUPAC(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone
SMILESCc1cccc2c1NCCN(C(=O)c1cccc3ccccc13)C2
InChIInChI=1S/C21H20N2O/c1-15-6-4-9-17-14-23(13-12-22-20(15)17)21(24)19-11-5-8-16-7-2-3-10-18(16)19/h2-11,22H,12-14H2,1H3
InChIKeyCKNPLWMJPOMZQP-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.22
Rot. Bonds1

About (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone

(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone (PubChem CID 10710524) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone
PubChem CID10710524
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone
SMILESCc1cccc2c1NCCN(C(=O)c1cccc3ccccc13)C2
InChIInChI=1S/C21H20N2O/c1-15-6-4-9-17-14-23(13-12-22-20(15)17)21(24)19-11-5-8-16-7-2-3-10-18(16)19/h2-11,22H,12-14H2,1H3
InChIKeyCKNPLWMJPOMZQP-UHFFFAOYSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone?
The IUPAC name of (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone (CID 10710524) is (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone.
What is the SMILES notation for (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone?
The canonical SMILES for (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone is Cc1cccc2c1NCCN(C(=O)c1cccc3ccccc13)C2.
What is the InChIKey of (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone?
The InChIKey is CKNPLWMJPOMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-15-6-4-9-17-14-23(13-12-22-20(15)17)21(24)19-11-5-8-16-7-2-3-10-18(16)19/h2-11,22H,12-14H2,1H3.
What are the key properties of (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone?
(9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone has a molecular weight of 316.40 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)-naphthalen-1-ylmethanone is sourced from PubChem (CID 10710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).