3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide

C27H38F2N4O2 — CID 91301678

IUPAC3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=NC(c2ccc(F)c(F)c2)=CC2C(C)CCC(C)N(C)CC12)C(C)(C)C
InChIInChI=1S/C27H38F2N4O2/c1-15-8-9-16(2)33(7)14-19-18(15)13-22(17-10-11-20(28)21(29)12-17)31-23(19)25(34)32-24(26(35)30-6)27(3,4)5/h10-13,15-16,18-19,24H,8-9,14H2,1-7H3,(H,30,35)(H,32,34)
InChIKeyLLPFJEHZYZIGEI-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.02
Rot. Bonds4

About 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide

3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide (PubChem CID 91301678) has the molecular formula C27H38F2N4O2 and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide
PubChem CID91301678
Molecular FormulaC27H38F2N4O2
Molecular Weight488.62 g/mol
Exact Mass488.30
IUPAC Name3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=NC(c2ccc(F)c(F)c2)=CC2C(C)CCC(C)N(C)CC12)C(C)(C)C
InChIInChI=1S/C27H38F2N4O2/c1-15-8-9-16(2)33(7)14-19-18(15)13-22(17-10-11-20(28)21(29)12-17)31-23(19)25(34)32-24(26(35)30-6)27(3,4)5/h10-13,15-16,18-19,24H,8-9,14H2,1-7H3,(H,30,35)(H,32,34)
InChIKeyLLPFJEHZYZIGEI-UHFFFAOYSA-N
XLogP4.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide (CID 91301678) is 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide is CNC(=O)C(NC(=O)C1=NC(c2ccc(F)c(F)c2)=CC2C(C)CCC(C)N(C)CC12)C(C)(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide?
The InChIKey is LLPFJEHZYZIGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N4O2/c1-15-8-9-16(2)33(7)14-19-18(15)13-22(17-10-11-20(28)21(29)12-17)31-23(19)25(34)32-24(26(35)30-6)27(3,4)5/h10-13,15-16,18-19,24H,8-9,14H2,1-7H3,(H,30,35)(H,32,34).
What are the key properties of 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide?
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide is sourced from PubChem (CID 91301678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).