[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone

C31H28N4O2 — CID 10719802

IUPAC[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone
SMILESCOc1ccc2ccccc2c1C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C31H28N4O2/c1-37-29-14-12-23-9-5-6-10-27(23)30(29)31(36)35-16-15-34(20-26-18-32-21-33-26)28-13-11-24(17-25(28)19-35)22-7-3-2-4-8-22/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,32,33)
InChIKeyLEJNPQQNCIJSLE-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.90
Rot. Bonds5

About [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone

[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone (PubChem CID 10719802) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone
PubChem CID10719802
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone
SMILESCOc1ccc2ccccc2c1C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C31H28N4O2/c1-37-29-14-12-23-9-5-6-10-27(23)30(29)31(36)35-16-15-34(20-26-18-32-21-33-26)28-13-11-24(17-25(28)19-35)22-7-3-2-4-8-22/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,32,33)
InChIKeyLEJNPQQNCIJSLE-UHFFFAOYSA-N
XLogP5.90
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone?
The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone (CID 10719802) is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone is COc1ccc2ccccc2c1C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone?
The InChIKey is LEJNPQQNCIJSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-37-29-14-12-23-9-5-6-10-27(23)30(29)31(36)35-16-15-34(20-26-18-32-21-33-26)28-13-11-24(17-25(28)19-35)22-7-3-2-4-8-22/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,32,33).
What are the key properties of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone?
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone has a molecular weight of 488.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-methoxynaphthalen-1-yl)methanone is sourced from PubChem (CID 10719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).