(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H28FN3O3 — CID 98264734

IUPAC(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1CC[C@@](CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)(Cc2ccc(F)cc2)N1
InChIInChI=1S/C25H28FN3O3/c26-20-6-4-17(5-7-20)13-25(10-8-22(30)27-25)11-9-23(31)28-14-18-12-19(16-28)21-2-1-3-24(32)29(21)15-18/h1-7,18-19H,8-16H2,(H,27,30)/t18-,19-,25+/m0/s1
InChIKeyGTBRQXUYSIMOLZ-XHNVNVPESA-N
MW437.52 g/mol
LogP2.60
Rot. Bonds5

About (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98264734) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98264734
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1CC[C@@](CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)(Cc2ccc(F)cc2)N1
InChIInChI=1S/C25H28FN3O3/c26-20-6-4-17(5-7-20)13-25(10-8-22(30)27-25)11-9-23(31)28-14-18-12-19(16-28)21-2-1-3-24(32)29(21)15-18/h1-7,18-19H,8-16H2,(H,27,30)/t18-,19-,25+/m0/s1
InChIKeyGTBRQXUYSIMOLZ-XHNVNVPESA-N
XLogP2.60
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98264734) is (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C1CC[C@@](CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)(Cc2ccc(F)cc2)N1.
What is the InChIKey of (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GTBRQXUYSIMOLZ-XHNVNVPESA-N. The full InChI is InChI=1S/C25H28FN3O3/c26-20-6-4-17(5-7-20)13-25(10-8-22(30)27-25)11-9-23(31)28-14-18-12-19(16-28)21-2-1-3-24(32)29(21)15-18/h1-7,18-19H,8-16H2,(H,27,30)/t18-,19-,25+/m0/s1.
What are the key properties of (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 437.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98264734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).