(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C18H24F3N3O3 — CID 54661806

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F
InChIInChI=1S/C18H24F3N3O3/c1-2-7-22-17(27)15-11(10-25)13-9-24-12(4-3-5-14(24)26)16(15)23(13)8-6-18(19,20)21/h3-5,11,13,15-16,25H,2,6-10H2,1H3,(H,22,27)/t11-,13-,15+,16+/m1/s1
InChIKeyMUJRBPQHUUKCMB-OYNZBZHQSA-N
MW387.40 g/mol
LogP1.29
Rot. Bonds6

About (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661806) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-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)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661806
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F
InChIInChI=1S/C18H24F3N3O3/c1-2-7-22-17(27)15-11(10-25)13-9-24-12(4-3-5-14(24)26)16(15)23(13)8-6-18(19,20)21/h3-5,11,13,15-16,25H,2,6-10H2,1H3,(H,22,27)/t11-,13-,15+,16+/m1/s1
InChIKeyMUJRBPQHUUKCMB-OYNZBZHQSA-N
XLogP1.29
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-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)-10-(hydroxymethyl)-6-oxo-N-propyl-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)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661806) is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-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)-10-(hydroxymethyl)-6-oxo-N-propyl-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)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is MUJRBPQHUUKCMB-OYNZBZHQSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-2-7-22-17(27)15-11(10-25)13-9-24-12(4-3-5-14(24)26)16(15)23(13)8-6-18(19,20)21/h3-5,11,13,15-16,25H,2,6-10H2,1H3,(H,22,27)/t11-,13-,15+,16+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-propyl-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).