(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C20H21FN2O — CID 155072937

IUPAC(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C)cc1
InChIInChI=1S/C20H21FN2O/c1-12-7-9-15(10-8-12)14(3)19(21)16-5-4-6-17-20(16)22-13(2)11-18(24)23-17/h4-10,13,22H,11H2,1-3H3,(H,23,24)/b19-14-/t13-/m1/s1
InChIKeyLNNSZYLEYRKCKB-ZDKYXOAUSA-N
MW324.40 g/mol
LogP5.00
Rot. Bonds2

About (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 155072937) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID155072937
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C)cc1
InChIInChI=1S/C20H21FN2O/c1-12-7-9-15(10-8-12)14(3)19(21)16-5-4-6-17-20(16)22-13(2)11-18(24)23-17/h4-10,13,22H,11H2,1-3H3,(H,23,24)/b19-14-/t13-/m1/s1
InChIKeyLNNSZYLEYRKCKB-ZDKYXOAUSA-N
XLogP5.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 83818424
(4R)-4-methyl-6-(4-phenylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278148
(4R)-6-[4-(dimethylamino)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277641
(4R)-6-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121278347
4-(4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)benzenesulfinic acid
CID 148814517
(4R)-6-[(Z)-1-amino-3-benzyliminobut-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277666
N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 166338582
3-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]benzamide
CID 121277948
(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 137153174
4-cyclopropyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 112577525
(4R)-4-methyl-6-[(E)-2-phenylethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121271735
(4R)-N-(3-ethoxyphenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 121278001

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 155072937) is (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/C(=C(/F)c1cccc2c1N[C@H](C)CC(=O)N2)c1ccc(C)cc1.
What is the InChIKey of (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is LNNSZYLEYRKCKB-ZDKYXOAUSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-12-7-9-15(10-8-12)14(3)19(21)16-5-4-6-17-20(16)22-13(2)11-18(24)23-17/h4-10,13,22H,11H2,1-3H3,(H,23,24)/b19-14-/t13-/m1/s1.
What are the key properties of (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 324.40 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(Z)-1-fluoro-2-(4-methylphenyl)prop-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 155072937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).