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

C28H25N5O — CID 18422605

IUPAC[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
SMILESO=C(c1cccc2[nH]ccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H25N5O/c34-28(25-7-4-8-26-24(25)11-12-30-26)33-14-13-32(18-23-16-29-19-31-23)27-10-9-21(15-22(27)17-33)20-5-2-1-3-6-20/h1-12,15-16,19,30H,13-14,17-18H2,(H,29,31)
InChIKeyYJKDJTVIQKGUKJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.22
Rot. Bonds4

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

[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone (PubChem CID 18422605) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
PubChem CID18422605
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
SMILESO=C(c1cccc2[nH]ccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H25N5O/c34-28(25-7-4-8-26-24(25)11-12-30-26)33-14-13-32(18-23-16-29-19-31-23)27-10-9-21(15-22(27)17-33)20-5-2-1-3-6-20/h1-12,15-16,19,30H,13-14,17-18H2,(H,29,31)
InChIKeyYJKDJTVIQKGUKJ-UHFFFAOYSA-N
XLogP5.22
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-(1H-indol-4-yl)methanone?
The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone (CID 18422605) is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone is O=C(c1cccc2[nH]ccc12)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]-(1H-indol-4-yl)methanone?
The InChIKey is YJKDJTVIQKGUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c34-28(25-7-4-8-26-24(25)11-12-30-26)33-14-13-32(18-23-16-29-19-31-23)27-10-9-21(15-22(27)17-33)20-5-2-1-3-6-20/h1-12,15-16,19,30H,13-14,17-18H2,(H,29,31).
What are the key properties of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone?
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone has a molecular weight of 447.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]-(1H-indol-4-yl)methanone is sourced from PubChem (CID 18422605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).