(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26FN3O4S — CID 45356338

IUPAC(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC2C[C@@H](C1)Cn1c2cccc1=O
InChIInChI=1S/C23H26FN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2/t16-,18?/m0/s1
InChIKeyUJMGULCLGOXNDO-ATNAJCNCSA-N
MW459.54 g/mol
LogP2.03
Rot. Bonds3

About (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 45356338) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID45356338
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC2C[C@@H](C1)Cn1c2cccc1=O
InChIInChI=1S/C23H26FN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2/t16-,18?/m0/s1
InChIKeyUJMGULCLGOXNDO-ATNAJCNCSA-N
XLogP2.03
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 45356338) is (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC2C[C@@H](C1)Cn1c2cccc1=O.
What is the InChIKey of (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UJMGULCLGOXNDO-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2/t16-,18?/m0/s1.
What are the key properties of (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 459.54 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 45356338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).