(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C19H18F3N3O4 — CID 172657501

IUPAC(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccoc2)C1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)10-23-16(26)14-1-2-15-13-5-11(7-25(15)18(14)28)6-24(8-13)17(27)12-3-4-29-9-12/h1-4,9,11,13H,5-8,10H2,(H,23,26)/t11-,13+/m0/s1
InChIKeyQFWUSEBZEQMGJB-WCQYABFASA-N
MW409.36 g/mol
LogP1.99
Rot. Bonds3

About (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172657501) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID172657501
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccoc2)C1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)10-23-16(26)14-1-2-15-13-5-11(7-25(15)18(14)28)6-24(8-13)17(27)12-3-4-29-9-12/h1-4,9,11,13H,5-8,10H2,(H,23,26)/t11-,13+/m0/s1
InChIKeyQFWUSEBZEQMGJB-WCQYABFASA-N
XLogP1.99
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711
(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
(1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172666625
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660130
(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172665666
(1R,9S)-5-[[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172911269
(1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175646414
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
3-[(1R,9S)-5-[(4-fluorobenzoyl)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
CID 7142750
2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 11887512
(1R,9R)-5-cyclohexyl-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162920663
N-[6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
CID 78454207

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172657501) is (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCC(F)(F)F)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccoc2)C1.
What is the InChIKey of (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is QFWUSEBZEQMGJB-WCQYABFASA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)10-23-16(26)14-1-2-15-13-5-11(7-25(15)18(14)28)6-24(8-13)17(27)12-3-4-29-9-12/h1-4,9,11,13H,5-8,10H2,(H,23,26)/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 409.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172657501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).