(11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H30FN3O3 — CID 93308721

IUPAC(11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C26H30FN3O3/c1-16-6-4-9-20(17(16)2)28-25(32)26(3)15-29-21-10-11-33-23(21)13-22(29)24(31)30(26)14-18-7-5-8-19(27)12-18/h5,7-8,10-13,16-17,20H,4,6,9,14-15H2,1-3H3,(H,28,32)/t16-,17-,20+,26+/m1/s1
InChIKeyJGHVWTFHJZATFG-HVIULFBWSA-N
MW451.54 g/mol
LogP4.73
Rot. Bonds4

About (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 93308721) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name(11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID93308721
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name(11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C26H30FN3O3/c1-16-6-4-9-20(17(16)2)28-25(32)26(3)15-29-21-10-11-33-23(21)13-22(29)24(31)30(26)14-18-7-5-8-19(27)12-18/h5,7-8,10-13,16-17,20H,4,6,9,14-15H2,1-3H3,(H,28,32)/t16-,17-,20+,26+/m1/s1
InChIKeyJGHVWTFHJZATFG-HVIULFBWSA-N
XLogP4.73
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

10-[(3-fluorophenyl)methyl]-11-methyl-N-(2-methylcyclohexyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521797
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420230
(11R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92738003
(11R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420321
N-(2,3-dimethylcyclohexyl)-10-[(4-ethoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756808
(11S)-10-[(3-bromophenyl)methyl]-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 93052341
(11R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92738095
(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-10-(3-phenylpropyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420317
(11R)-10-[(3-methoxyphenyl)methyl]-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 129420345
(11R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-10-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92738051
(11R)-10-[(2,3-dimethoxyphenyl)methyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92738079
(11R)-11-methyl-N-[(1S,2R)-2-methylcyclohexyl]-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737882

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 93308721) is (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(cc3occc32)C(=O)N1Cc1cccc(F)c1.
What is the InChIKey of (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is JGHVWTFHJZATFG-HVIULFBWSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-16-6-4-9-20(17(16)2)28-25(32)26(3)15-29-21-10-11-33-23(21)13-22(29)24(31)30(26)14-18-7-5-8-19(27)12-18/h5,7-8,10-13,16-17,20H,4,6,9,14-15H2,1-3H3,(H,28,32)/t16-,17-,20+,26+/m1/s1.
What are the key properties of (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-10-[(3-fluorophenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 93308721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).