(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H30F3N3O3 — CID 54660923

IUPAC(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1N2CCC(F)(F)F
InChIInChI=1S/C24H30F3N3O3/c25-24(26,27)9-10-29-19-12-30-18(8-7-16(23(30)33)15-3-1-2-4-15)21(29)20(17(19)13-31)22(32)28-11-14-5-6-14/h3,7-8,14,17,19-21,31H,1-2,4-6,9-13H2,(H,28,32)/t17-,19-,20+,21+/m0/s1
InChIKeyAMCQVYASXAVENJ-MJUUVYJYSA-N
MW465.52 g/mol
LogP2.86
Rot. Bonds7

About (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54660923) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54660923
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1N2CCC(F)(F)F
InChIInChI=1S/C24H30F3N3O3/c25-24(26,27)9-10-29-19-12-30-18(8-7-16(23(30)33)15-3-1-2-4-15)21(29)20(17(19)13-31)22(32)28-11-14-5-6-14/h3,7-8,14,17,19-21,31H,1-2,4-6,9-13H2,(H,28,32)/t17-,19-,20+,21+/m0/s1
InChIKeyAMCQVYASXAVENJ-MJUUVYJYSA-N
XLogP2.86
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-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 (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54660923) is (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-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 (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCC1CC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1N2CCC(F)(F)F.
What is the InChIKey of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is AMCQVYASXAVENJ-MJUUVYJYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c25-24(26,27)9-10-29-19-12-30-18(8-7-16(23(30)33)15-3-1-2-4-15)21(29)20(17(19)13-31)22(32)28-11-14-5-6-14/h3,7-8,14,17,19-21,31H,1-2,4-6,9-13H2,(H,28,32)/t17-,19-,20+,21+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-5-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54660923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).