4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one

C23H21F2N3O2 — CID 167441147

IUPAC4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N3CC4CCC(C3)N4c3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C23H21F2N3O2/c1-13-2-7-21-17(8-13)18(10-22(29)26-21)23(30)27-11-15-3-4-16(12-27)28(15)14-5-6-19(24)20(25)9-14/h2,5-10,15-16H,3-4,11-12H2,1H3,(H,26,29)
InChIKeyCKADGEVUPCOTDV-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.61
Rot. Bonds2

About 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one

4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one (PubChem CID 167441147) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one
PubChem CID167441147
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N3CC4CCC(C3)N4c3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C23H21F2N3O2/c1-13-2-7-21-17(8-13)18(10-22(29)26-21)23(30)27-11-15-3-4-16(12-27)28(15)14-5-6-19(24)20(25)9-14/h2,5-10,15-16H,3-4,11-12H2,1H3,(H,26,29)
InChIKeyCKADGEVUPCOTDV-UHFFFAOYSA-N
XLogP3.61
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one (CID 167441147) is 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)cc(C(=O)N3CC4CCC(C3)N4c3ccc(F)c(F)c3)c2c1.
What is the InChIKey of 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is CKADGEVUPCOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-13-2-7-21-17(8-13)18(10-22(29)26-21)23(30)27-11-15-3-4-16(12-27)28(15)14-5-6-19(24)20(25)9-14/h2,5-10,15-16H,3-4,11-12H2,1H3,(H,26,29).
What are the key properties of 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one?
4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 409.44 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,4-difluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 167441147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).