(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H19F3N4O2 — CID 176734281

IUPAC(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nccn2CC1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)15-4-1-14(2-5-15)3-6-17(27)24-13-18(28)26-9-7-16-23-8-10-25(16)11-12-26/h1-6,8,10H,7,9,11-13H2,(H,24,27)/b6-3+
InChIKeyHKMRSMWAYULRFS-ZZXKWVIFSA-N
MW392.38 g/mol
LogP2.12
Rot. Bonds4

About (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734281) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734281
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nccn2CC1
InChIInChI=1S/C19H19F3N4O2/c20-19(21,22)15-4-1-14(2-5-15)3-6-17(27)24-13-18(28)26-9-7-16-23-8-10-25(16)11-12-26/h1-6,8,10H,7,9,11-13H2,(H,24,27)/b6-3+
InChIKeyHKMRSMWAYULRFS-ZZXKWVIFSA-N
XLogP2.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734281) is (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nccn2CC1.
What is the InChIKey of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HKMRSMWAYULRFS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c20-19(21,22)15-4-1-14(2-5-15)3-6-17(27)24-13-18(28)26-9-7-16-23-8-10-25(16)11-12-26/h1-6,8,10H,7,9,11-13H2,(H,24,27)/b6-3+.
What are the key properties of (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 392.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).