3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile

C27H21FN4O — CID 15167802

IUPAC3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H21FN4O/c28-22-11-4-1-9-20(22)26-21-10-3-6-13-25(21)32(15-7-14-29)27(33)24(31-26)16-18-17-30-23-12-5-2-8-19(18)23/h1-6,8-13,17,24,30H,7,15-16H2/t24-/m1/s1
InChIKeyNCGZTSQZDOOYTO-XMMPIXPASA-N
MW436.49 g/mol
LogP5.02
Rot. Bonds5

About 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile

3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile (PubChem CID 15167802) has the molecular formula C27H21FN4O and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile
PubChem CID15167802
Molecular FormulaC27H21FN4O
Molecular Weight436.49 g/mol
Exact Mass436.17
IUPAC Name3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C27H21FN4O/c28-22-11-4-1-9-20(22)26-21-10-3-6-13-25(21)32(15-7-14-29)27(33)24(31-26)16-18-17-30-23-12-5-2-8-19(18)23/h1-6,8-13,17,24,30H,7,15-16H2/t24-/m1/s1
InChIKeyNCGZTSQZDOOYTO-XMMPIXPASA-N
XLogP5.02
TPSA72.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
The IUPAC name of 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile (CID 15167802) is 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile is N#CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
The InChIKey is NCGZTSQZDOOYTO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21FN4O/c28-22-11-4-1-9-20(22)26-21-10-3-6-13-25(21)32(15-7-14-29)27(33)24(31-26)16-18-17-30-23-12-5-2-8-19(18)23/h1-6,8-13,17,24,30H,7,15-16H2/t24-/m1/s1.
What are the key properties of 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile?
3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile has a molecular weight of 436.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanenitrile is sourced from PubChem (CID 15167802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).