4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile

C20H18FN3O — CID 121271815

IUPAC4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile
SMILESC/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C#N)cc1
InChIInChI=1S/C20H18FN3O/c1-12-10-18(25)24-17-5-3-4-16(20(17)23-12)19(21)13(2)15-8-6-14(11-22)7-9-15/h3-9,12,23H,10H2,1-2H3,(H,24,25)/b19-13-/t12-/m1/s1
InChIKeyRYLYUTXKTYSUMQ-ORVAQUOPSA-N
MW335.38 g/mol
LogP4.56
Rot. Bonds2

About 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile

4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile (PubChem CID 121271815) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile
PubChem CID121271815
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile
SMILESC/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C#N)cc1
InChIInChI=1S/C20H18FN3O/c1-12-10-18(25)24-17-5-3-4-16(20(17)23-12)19(21)13(2)15-8-6-14(11-22)7-9-15/h3-9,12,23H,10H2,1-2H3,(H,24,25)/b19-13-/t12-/m1/s1
InChIKeyRYLYUTXKTYSUMQ-ORVAQUOPSA-N
XLogP4.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile?
The IUPAC name of 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile (CID 121271815) is 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile is C/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile?
The InChIKey is RYLYUTXKTYSUMQ-ORVAQUOPSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-12-10-18(25)24-17-5-3-4-16(20(17)23-12)19(21)13(2)15-8-6-14(11-22)7-9-15/h3-9,12,23H,10H2,1-2H3,(H,24,25)/b19-13-/t12-/m1/s1.
What are the key properties of 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile?
4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile has a molecular weight of 335.38 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-fluoro-1-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]prop-1-en-2-yl]benzonitrile is sourced from PubChem (CID 121271815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).