naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride

C32H28ClN3O — CID 131723530

IUPACnaphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2ccccc12)N1CCN(Cc2cccnc2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C32H27N3O.ClH/c36-32(30-14-6-12-26-11-4-5-13-29(26)30)35-19-18-34(22-24-8-7-17-33-21-24)31-16-15-27(20-28(31)23-35)25-9-2-1-3-10-25;/h1-17,20-21H,18-19,22-23H2;1H
InChIKeyGKMOQIAWCSJQKX-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.99
Rot. Bonds4

About naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride

naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride (PubChem CID 131723530) has the molecular formula C32H28ClN3O and a molecular weight of 506.05 g/mol. Its IUPAC name is naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Namenaphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride
PubChem CID131723530
Molecular FormulaC32H28ClN3O
Molecular Weight506.05 g/mol
Exact Mass505.19
IUPAC Namenaphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2ccccc12)N1CCN(Cc2cccnc2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C32H27N3O.ClH/c36-32(30-14-6-12-26-11-4-5-13-29(26)30)35-19-18-34(22-24-8-7-17-33-21-24)31-16-15-27(20-28(31)23-35)25-9-2-1-3-10-25;/h1-17,20-21H,18-19,22-23H2;1H
InChIKeyGKMOQIAWCSJQKX-UHFFFAOYSA-N
XLogP6.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride?
The IUPAC name of naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride (CID 131723530) is naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride.
What is the SMILES notation for naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride?
The canonical SMILES for naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride is Cl.O=C(c1cccc2ccccc12)N1CCN(Cc2cccnc2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride?
The InChIKey is GKMOQIAWCSJQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O.ClH/c36-32(30-14-6-12-26-11-4-5-13-29(26)30)35-19-18-34(22-24-8-7-17-33-21-24)31-16-15-27(20-28(31)23-35)25-9-2-1-3-10-25;/h1-17,20-21H,18-19,22-23H2;1H.
What are the key properties of naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride?
naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride has a molecular weight of 506.05 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 131723530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).