6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one

C27H26F2N4O3 — CID 160589948

IUPAC6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one
SMILESCC1(C)[C@H]2CC[C@]1([C@H]1CN(C(=O)C3=CCC(=O)C=N3)CCO1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H26F2N4O3/c1-26(2)17-8-9-27(26,22-14-33(10-11-36-22)25(35)20-7-6-15(34)13-30-20)24-16(17)12-21(31-32-24)23-18(28)4-3-5-19(23)29/h3-5,7,12-13,17,22H,6,8-11,14H2,1-2H3/t17-,22+,27-/m0/s1
InChIKeyRCWOJQQFWKQWJE-UWMNEONRSA-N
MW492.53 g/mol
LogP3.73
Rot. Bonds3

About 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one

6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one (PubChem CID 160589948) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one.

Molecular Properties

Compound Name6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one
PubChem CID160589948
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one
SMILESCC1(C)[C@H]2CC[C@]1([C@H]1CN(C(=O)C3=CCC(=O)C=N3)CCO1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C27H26F2N4O3/c1-26(2)17-8-9-27(26,22-14-33(10-11-36-22)25(35)20-7-6-15(34)13-30-20)24-16(17)12-21(31-32-24)23-18(28)4-3-5-19(23)29/h3-5,7,12-13,17,22H,6,8-11,14H2,1-2H3/t17-,22+,27-/m0/s1
InChIKeyRCWOJQQFWKQWJE-UWMNEONRSA-N
XLogP3.73
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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]morpholin-4-yl]-1,3-oxazol-4-yl]methanol
CID 134273969
(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]-4-(1H-1,2,4-triazol-5-yl)morpholine
CID 122683814
(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]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 134273977
(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
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
(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
(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
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
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 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one?
The IUPAC name of 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one (CID 160589948) is 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one.
What is the SMILES notation for 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one?
The canonical SMILES for 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one is CC1(C)[C@H]2CC[C@]1([C@H]1CN(C(=O)C3=CCC(=O)C=N3)CCO1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one?
The InChIKey is RCWOJQQFWKQWJE-UWMNEONRSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-26(2)17-8-9-27(26,22-14-33(10-11-36-22)25(35)20-7-6-15(34)13-30-20)24-16(17)12-21(31-32-24)23-18(28)4-3-5-19(23)29/h3-5,7,12-13,17,22H,6,8-11,14H2,1-2H3/t17-,22+,27-/m0/s1.
What are the key properties of 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one?
6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one has a molecular weight of 492.53 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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]morpholine-4-carbonyl]-4H-pyridin-3-one is sourced from PubChem (CID 160589948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).