(3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C26H23N3O — CID 15167820

IUPAC(3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23N3O/c1-28-17-19(20-12-6-8-14-23(20)28)16-22-26(30)29(2)24-15-9-7-13-21(24)25(27-22)18-10-4-3-5-11-18/h3-15,17,22H,16H2,1-2H3/t22-/m1/s1
InChIKeyZUNJALSOZNDXCD-JOCHJYFZSA-N
MW393.49 g/mol
LogP4.60
Rot. Bonds3

About (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

(3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 15167820) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID15167820
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name(3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23N3O/c1-28-17-19(20-12-6-8-14-23(20)28)16-22-26(30)29(2)24-15-9-7-13-21(24)25(27-22)18-10-4-3-5-11-18/h3-15,17,22H,16H2,1-2H3/t22-/m1/s1
InChIKeyZUNJALSOZNDXCD-JOCHJYFZSA-N
XLogP4.60
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 15167820) is (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is ZUNJALSOZNDXCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23N3O/c1-28-17-19(20-12-6-8-14-23(20)28)16-22-26(30)29(2)24-15-9-7-13-21(24)25(27-22)18-10-4-3-5-11-18/h3-15,17,22H,16H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 393.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[(1-methylindol-3-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15167820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).