(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate

C14H11F3N2O4 — CID 146571804

IUPAC(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
SMILESO=C1CCCc2cc(/C=C/C(=O)OC(=O)C(F)(F)F)cnc2N1
InChIInChI=1S/C14H11F3N2O4/c15-14(16,17)13(22)23-11(21)5-4-8-6-9-2-1-3-10(20)19-12(9)18-7-8/h4-7H,1-3H2,(H,18,19,20)/b5-4+
InChIKeyXMZZCUWWCZKFDM-SNAWJCMRSA-N
MW328.25 g/mol
LogP2.00
Rot. Bonds2

About (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate

(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate (PubChem CID 146571804) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
PubChem CID146571804
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
SMILESO=C1CCCc2cc(/C=C/C(=O)OC(=O)C(F)(F)F)cnc2N1
InChIInChI=1S/C14H11F3N2O4/c15-14(16,17)13(22)23-11(21)5-4-8-6-9-2-1-3-10(20)19-12(9)18-7-8/h4-7H,1-3H2,(H,18,19,20)/b5-4+
InChIKeyXMZZCUWWCZKFDM-SNAWJCMRSA-N
XLogP2.00
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
(E)-N-methyl-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
CID 10377212
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
CID 160986543
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
CID 75201981
6-[3-[3-[(Z)-C-methyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 173483103
3-methyl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
CID 142820616
6-[(E)-3-[3-[(E)-but-2-enoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 52950707
6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154671
tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
CID 144568182

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate (CID 146571804) is (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate is O=C1CCCc2cc(/C=C/C(=O)OC(=O)C(F)(F)F)cnc2N1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
The InChIKey is XMZZCUWWCZKFDM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c15-14(16,17)13(22)23-11(21)5-4-8-6-9-2-1-3-10(20)19-12(9)18-7-8/h4-7H,1-3H2,(H,18,19,20)/b5-4+.
What are the key properties of (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate?
(2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate has a molecular weight of 328.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (E)-3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate is sourced from PubChem (CID 146571804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).