(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C40H52F6N6O6 — CID 54662331

IUPAC(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F
InChIInChI=1S/2C20H26F3N3O3/c2*1-3-5-12-6-7-14-17-16(18(28)24-4-2)13(11-27)15(10-26(14)19(12)29)25(17)9-8-20(21,22)23/h2*3,5-7,13,15-17,27H,4,8-11H2,1-2H3,(H,24,28)/b5-3+;5-3-/t2*13-,15-,16+,17+/m11/s1
InChIKeyUVOHJOWXYVJHPZ-DRJSMQMCSA-N
MW826.88 g/mol
LogP3.87
Rot. Bonds12

About (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662331) has the molecular formula C40H52F6N6O6 and a molecular weight of 826.88 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662331
Molecular FormulaC40H52F6N6O6
Molecular Weight826.88 g/mol
Exact Mass826.39
IUPAC Name(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F
InChIInChI=1S/2C20H26F3N3O3/c2*1-3-5-12-6-7-14-17-16(18(28)24-4-2)13(11-27)15(10-26(14)19(12)29)25(17)9-8-20(21,22)23/h2*3,5-7,13,15-17,27H,4,8-11H2,1-2H3,(H,24,28)/b5-3+;5-3-/t2*13-,15-,16+,17+/m11/s1
InChIKeyUVOHJOWXYVJHPZ-DRJSMQMCSA-N
XLogP3.87
TPSA149.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.88
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662331) is (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC)[C@H]2N1CCC(F)(F)F.
What is the InChIKey of (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is UVOHJOWXYVJHPZ-DRJSMQMCSA-N. The full InChI is InChI=1S/2C20H26F3N3O3/c2*1-3-5-12-6-7-14-17-16(18(28)24-4-2)13(11-27)15(10-26(14)19(12)29)25(17)9-8-20(21,22)23/h2*3,5-7,13,15-17,27H,4,8-11H2,1-2H3,(H,24,28)/b5-3+;5-3-/t2*13-,15-,16+,17+/m11/s1.
What are the key properties of (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 826.88 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).