5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one

C15H15F3N2O — CID 59948007

IUPAC5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NCC(C=CC2CC2)(C(F)(F)F)c2ccccc2N1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)14(8-7-10-5-6-10)9-19-13(21)20-12-4-2-1-3-11(12)14/h1-4,7-8,10H,5-6,9H2,(H2,19,20,21)
InChIKeyKZCQFNMWPZWMMH-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.59
Rot. Bonds2

About 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one

5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 59948007) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID59948007
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
SMILESO=C1NCC(C=CC2CC2)(C(F)(F)F)c2ccccc2N1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)14(8-7-10-5-6-10)9-19-13(21)20-12-4-2-1-3-11(12)14/h1-4,7-8,10H,5-6,9H2,(H2,19,20,21)
InChIKeyKZCQFNMWPZWMMH-UHFFFAOYSA-N
XLogP3.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 58652321
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70194776
(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 101111674
(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 162641769
5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
CID 59948004
4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one
CID 175986854
12,12-diethyl-8,10-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaen-9-one
CID 10517906
2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
CID 10165611
5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
CID 59947983
methanamine;spiro[1H-indole-3,3'-azanidacyclobutane]-2-one;yttrium
CID 176955340
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 167131973

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one (CID 59948007) is 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one is O=C1NCC(C=CC2CC2)(C(F)(F)F)c2ccccc2N1.
What is the InChIKey of 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is KZCQFNMWPZWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)14(8-7-10-5-6-10)9-19-13(21)20-12-4-2-1-3-11(12)14/h1-4,7-8,10H,5-6,9H2,(H2,19,20,21).
What are the key properties of 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one?
5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 296.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59948007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).