(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H28FN3O2S — CID 175640881

IUPAC(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCSCC2)C1)N1CC[C@@H](F)C1
InChIInChI=1S/C21H28FN3O2S/c22-16-3-6-23(13-16)20(26)18-1-2-19-15-9-14(11-25(19)21(18)27)10-24(12-15)17-4-7-28-8-5-17/h1-2,14-17H,3-13H2/t14-,15+,16+/m0/s1
InChIKeyQPHBNVLFJVBLJH-ARFHVFGLSA-N
MW405.54 g/mol
LogP2.35
Rot. Bonds2

About (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175640881) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175640881
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCSCC2)C1)N1CC[C@@H](F)C1
InChIInChI=1S/C21H28FN3O2S/c22-16-3-6-23(13-16)20(26)18-1-2-19-15-9-14(11-25(19)21(18)27)10-24(12-15)17-4-7-28-8-5-17/h1-2,14-17H,3-13H2/t14-,15+,16+/m0/s1
InChIKeyQPHBNVLFJVBLJH-ARFHVFGLSA-N
XLogP2.35
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660726
(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163169343
(1R,9S)-5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-11-(5-methylhex-4-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674551
(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661178
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 78454372
N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 7156288
N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
CID 7051480
(1R,9S)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-11-cyclobutyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172672598
(1R,9S)-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172664885
11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579279
(1R,9S)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990646

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175640881) is (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C2CCSCC2)C1)N1CC[C@@H](F)C1.
What is the InChIKey of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QPHBNVLFJVBLJH-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c22-16-3-6-23(13-16)20(26)18-1-2-19-15-9-14(11-25(19)21(18)27)10-24(12-15)17-4-7-28-8-5-17/h1-2,14-17H,3-13H2/t14-,15+,16+/m0/s1.
What are the key properties of (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.54 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175640881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).