(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C27H32FN3O3 — CID 54662511

IUPAC(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccc1F
InChIInChI=1S/C27H32FN3O3/c1-29(2)27(34)24-20(16-32)23-15-31-22(13-12-19(26(31)33)17-8-4-3-5-9-17)25(24)30(23)14-18-10-6-7-11-21(18)28/h6-8,10-13,20,23-25,32H,3-5,9,14-16H2,1-2H3/t20-,23-,24+,25+/m1/s1
InChIKeyFRYLOIRJWOJPMI-GATIMQMVSA-N
MW465.57 g/mol
LogP3.20
Rot. Bonds5

About (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662511) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662511
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccc1F
InChIInChI=1S/C27H32FN3O3/c1-29(2)27(34)24-20(16-32)23-15-31-22(13-12-19(26(31)33)17-8-4-3-5-9-17)25(24)30(23)14-18-10-6-7-11-21(18)28/h6-8,10-13,20,23-25,32H,3-5,9,14-16H2,1-2H3/t20-,23-,24+,25+/m1/s1
InChIKeyFRYLOIRJWOJPMI-GATIMQMVSA-N
XLogP3.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664465
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662361
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662479
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-(1,3-oxazol-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662631
(1S,9R,10R,11R)-N-cyclobutyl-5-(cyclopenten-1-yl)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664519
(1R,9S,10S,11S)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-12-methylsulfonyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54662985
(1S,9R,10R,11R)-5-(cyclopenten-1-yl)-10-(hydroxymethyl)-11-(4-methylpiperazine-1-carbonyl)-12-methylsulfonyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54664753
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-5-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663063
(1S,9R,10R,11R)-12-ethyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661622
(1R,9S,10S,11S)-12-benzoyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661202
methyl (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54661737
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662382

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662511) is (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccc1F.
What is the InChIKey of (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is FRYLOIRJWOJPMI-GATIMQMVSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-29(2)27(34)24-20(16-32)23-15-31-22(13-12-19(26(31)33)17-8-4-3-5-9-17)25(24)30(23)14-18-10-6-7-11-21(18)28/h6-8,10-13,20,23-25,32H,3-5,9,14-16H2,1-2H3/t20-,23-,24+,25+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-5-(cyclohexen-1-yl)-12-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).