(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H21F2N3O4 — CID 171907220

IUPAC(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccco1)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CCC(F)(F)C1)n1c2cccc1=O
InChIInChI=1S/C21H21F2N3O4/c22-21(23)6-7-24(12-21)20(29)18-14-9-13(15-3-1-5-17(27)26(15)18)10-25(11-14)19(28)16-4-2-8-30-16/h1-5,8,13-14,18H,6-7,9-12H2/t13-,14+,18-/m1/s1
InChIKeyYRKMNABRQXRCCS-QWQRMKEZSA-N
MW417.41 g/mol
LogP2.11
Rot. Bonds2

About (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171907220) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171907220
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccco1)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CCC(F)(F)C1)n1c2cccc1=O
InChIInChI=1S/C21H21F2N3O4/c22-21(23)6-7-24(12-21)20(29)18-14-9-13(15-3-1-5-17(27)26(15)18)10-25(11-14)19(28)16-4-2-8-30-16/h1-5,8,13-14,18H,6-7,9-12H2/t13-,14+,18-/m1/s1
InChIKeyYRKMNABRQXRCCS-QWQRMKEZSA-N
XLogP2.11
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171912445
N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
CID 171387324
3-azaspiro[5.5]undecan-3-yl(furan-2-yl)methanone
CID 62867411
(3aR,6aS)-2-(furan-2-carbonyl)-N-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 98260311
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171992300
(1R,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2-methyl-1,3-oxazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688975
azepan-1-yl(furan-2-yl)methanone
CID 5200992
furan-2-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185227
furan-2-yl-[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]methanone
CID 110906971

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171907220) is (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)N1CCC(F)(F)C1)n1c2cccc1=O.
What is the InChIKey of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YRKMNABRQXRCCS-QWQRMKEZSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c22-21(23)6-7-24(12-21)20(29)18-14-9-13(15-3-1-5-17(27)26(15)18)10-25(11-14)19(28)16-4-2-8-30-16/h1-5,8,13-14,18H,6-7,9-12H2/t13-,14+,18-/m1/s1.
What are the key properties of (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171907220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).