(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C25H20FN3O — CID 656755

IUPAC(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1
InChIKeyCGBANSGENFERAT-JOCHJYFZSA-N
MW397.45 g/mol
LogP4.73
Rot. Bonds3

About (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one

(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 656755) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID656755
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1
InChIKeyCGBANSGENFERAT-JOCHJYFZSA-N
XLogP4.73
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 656755) is (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is CGBANSGENFERAT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 397.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 656755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).