[1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

C26H26N4O — CID 10764061

IUPAC[1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(CCCc2ncc[nH]2)c2ccccc2C1
InChIInChI=1S/C26H26N4O/c31-26(23-11-5-9-20-7-1-3-10-22(20)23)30-18-17-29(16-6-13-25-27-14-15-28-25)24-12-4-2-8-21(24)19-30/h1-5,7-12,14-15H,6,13,16-19H2,(H,27,28)
InChIKeyWDJDQOTWRAMHQU-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.66
Rot. Bonds5

About [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

[1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 10764061) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
PubChem CID10764061
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name[1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(CCCc2ncc[nH]2)c2ccccc2C1
InChIInChI=1S/C26H26N4O/c31-26(23-11-5-9-20-7-1-3-10-22(20)23)30-18-17-29(16-6-13-25-27-14-15-28-25)24-12-4-2-8-21(24)19-30/h1-5,7-12,14-15H,6,13,16-19H2,(H,27,28)
InChIKeyWDJDQOTWRAMHQU-UHFFFAOYSA-N
XLogP4.66
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (CID 10764061) is [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCN(CCCc2ncc[nH]2)c2ccccc2C1.
What is the InChIKey of [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The InChIKey is WDJDQOTWRAMHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c31-26(23-11-5-9-20-7-1-3-10-22(20)23)30-18-17-29(16-6-13-25-27-14-15-28-25)24-12-4-2-8-21(24)19-30/h1-5,7-12,14-15H,6,13,16-19H2,(H,27,28).
What are the key properties of [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
[1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 410.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1H-imidazol-2-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 10764061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).