N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide

C31H27N5O2 — CID 10601507

IUPACN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)c1ccccc1
InChIInChI=1S/C31H27N5O2/c37-30(23-8-2-1-3-9-23)34-25-14-13-24-19-36(16-15-35(29(24)17-25)20-26-18-32-21-33-26)31(38)28-12-6-10-22-7-4-5-11-27(22)28/h1-14,17-18,21H,15-16,19-20H2,(H,32,33)(H,34,37)
InChIKeyJBHMGPLFBVLTLB-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.48
Rot. Bonds5

About N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide (PubChem CID 10601507) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide
PubChem CID10601507
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)c1ccccc1
InChIInChI=1S/C31H27N5O2/c37-30(23-8-2-1-3-9-23)34-25-14-13-24-19-36(16-15-35(29(24)17-25)20-26-18-32-21-33-26)31(38)28-12-6-10-22-7-4-5-11-27(22)28/h1-14,17-18,21H,15-16,19-20H2,(H,32,33)(H,34,37)
InChIKeyJBHMGPLFBVLTLB-UHFFFAOYSA-N
XLogP5.48
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide?
The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide (CID 10601507) is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide.
What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide?
The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide is O=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)c1ccccc1.
What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide?
The InChIKey is JBHMGPLFBVLTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2/c37-30(23-8-2-1-3-9-23)34-25-14-13-24-19-36(16-15-35(29(24)17-25)20-26-18-32-21-33-26)31(38)28-12-6-10-22-7-4-5-11-27(22)28/h1-14,17-18,21H,15-16,19-20H2,(H,32,33)(H,34,37).
What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide?
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide has a molecular weight of 501.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]benzamide is sourced from PubChem (CID 10601507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).