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

C26H22FN3O — CID 15614734

IUPAC(3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H22FN3O/c1-29-16-17(18-9-4-7-13-23(18)29)15-22-26(31)30(2)24-14-8-5-11-20(24)25(28-22)19-10-3-6-12-21(19)27/h3-14,16,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyWJEIRFDFZCCLMQ-JOCHJYFZSA-N
MW411.48 g/mol
LogP4.74
Rot. Bonds3

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

(3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 15614734) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID15614734
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name(3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C26H22FN3O/c1-29-16-17(18-9-4-7-13-23(18)29)15-22-26(31)30(2)24-14-8-5-11-20(24)25(28-22)19-10-3-6-12-21(19)27/h3-14,16,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyWJEIRFDFZCCLMQ-JOCHJYFZSA-N
XLogP4.74
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one (CID 15614734) is (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is WJEIRFDFZCCLMQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-29-16-17(18-9-4-7-13-23(18)29)15-22-26(31)30(2)24-14-8-5-11-20(24)25(28-22)19-10-3-6-12-21(19)27/h3-14,16,22H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one?
(3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 411.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2-fluorophenyl)-1-methyl-3-[(1-methylindol-3-yl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15614734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).