(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide

C25H30F2N4O2 — CID 122683778

IUPAC(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1([C@H]1CCCN(C(=O)NCCO)C1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H30F2N4O2/c1-24(2)17-8-9-25(24,15-5-4-11-31(14-15)23(33)28-10-12-32)22-16(17)13-20(29-30-22)21-18(26)6-3-7-19(21)27/h3,6-7,13,15,17,32H,4-5,8-12,14H2,1-2H3,(H,28,33)/t15-,17-,25-/m0/s1
InChIKeyROZKLHYMRFGGNY-RTNKVPBISA-N
MW456.54 g/mol
LogP3.99
Rot. Bonds4

About (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide

(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide (PubChem CID 122683778) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide
PubChem CID122683778
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1([C@H]1CCCN(C(=O)NCCO)C1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C25H30F2N4O2/c1-24(2)17-8-9-25(24,15-5-4-11-31(14-15)23(33)28-10-12-32)22-16(17)13-20(29-30-22)21-18(26)6-3-7-19(21)27/h3,6-7,13,15,17,32H,4-5,8-12,14H2,1-2H3,(H,28,33)/t15-,17-,25-/m0/s1
InChIKeyROZKLHYMRFGGNY-RTNKVPBISA-N
XLogP3.99
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide with MolForge

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Related Compounds

(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-methylpiperidine-1-carboxamide
CID 134262412
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(oxetan-3-yl)piperidine-1-carboxamide
CID 122683812
[(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 134273977
(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 155049264
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134273979
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
CID 134262392
(2S)-2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-methylpiperazine-1-carboxamide
CID 134273990
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
1-[(2S)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholin-4-yl]-2,3-dihydroxypropan-1-one
CID 134262386
2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperazine-1-carboxylic acid
CID 134262423
[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 118044950
5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]piperidin-2-one
CID 155049290

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide (CID 122683778) is (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide is CC1(C)[C@H]2CC[C@]1([C@H]1CCCN(C(=O)NCCO)C1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
The InChIKey is ROZKLHYMRFGGNY-RTNKVPBISA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-24(2)17-8-9-25(24,15-5-4-11-31(14-15)23(33)28-10-12-32)22-16(17)13-20(29-30-22)21-18(26)6-3-7-19(21)27/h3,6-7,13,15,17,32H,4-5,8-12,14H2,1-2H3,(H,28,33)/t15-,17-,25-/m0/s1.
What are the key properties of (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
(3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 122683778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).