9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide

C28H38F2N4O3 — CID 91094526

IUPAC9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide
SMILESCC1C2=C(CN(C)CC2)C(c2ccc(F)c(F)c2)=NCC1C(=O)NC(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C28H38F2N4O3/c1-16-19-9-10-33(5)15-21(19)24(17-6-7-22(29)23(30)12-17)31-13-20(16)26(36)32-25(28(2,3)4)27(37)34-11-8-18(35)14-34/h6-7,12,16,18,20,25,35H,8-11,13-15H2,1-5H3,(H,32,36)
InChIKeyQBEKTVIWLXTIIC-UHFFFAOYSA-N
MW516.63 g/mol
LogP2.78
Rot. Bonds4

About 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide

9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide (PubChem CID 91094526) has the molecular formula C28H38F2N4O3 and a molecular weight of 516.63 g/mol. Its IUPAC name is 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide
PubChem CID91094526
Molecular FormulaC28H38F2N4O3
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide
SMILESCC1C2=C(CN(C)CC2)C(c2ccc(F)c(F)c2)=NCC1C(=O)NC(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C28H38F2N4O3/c1-16-19-9-10-33(5)15-21(19)24(17-6-7-22(29)23(30)12-17)31-13-20(16)26(36)32-25(28(2,3)4)27(37)34-11-8-18(35)14-34/h6-7,12,16,18,20,25,35H,8-11,13-15H2,1-5H3,(H,32,36)
InChIKeyQBEKTVIWLXTIIC-UHFFFAOYSA-N
XLogP2.78
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide with MolForge

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Related Compounds

1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045019
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045103
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3R)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045107
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90797402
3-[5-(3,4-difluorobenzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 91259791
N-[(2S)-1-[[2-[[(2R)-2,3-dihydroxypropyl]amino]-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-5-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 143855950
1-[5-(3,4-difluorobenzenecarboximidoyl)-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 144032983
[5-(3,4-difluorobenzenecarboximidoyl)-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl]-[[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]azanium
CID 144033031
1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 144033032
1-[(2S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-methyl-5-(N-methyl-C-phenylcarbonimidoyl)-3,6-dihydro-2H-pyridin-4-yl]urea
CID 89045020
N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide
CID 91364774

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide?
The IUPAC name of 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide (CID 91094526) is 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide.
What is the SMILES notation for 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide?
The canonical SMILES for 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide is CC1C2=C(CN(C)CC2)C(c2ccc(F)c(F)c2)=NCC1C(=O)NC(C(=O)N1CCC(O)C1)C(C)(C)C.
What is the InChIKey of 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide?
The InChIKey is QBEKTVIWLXTIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N4O3/c1-16-19-9-10-33(5)15-21(19)24(17-6-7-22(29)23(30)12-17)31-13-20(16)26(36)32-25(28(2,3)4)27(37)34-11-8-18(35)14-34/h6-7,12,16,18,20,25,35H,8-11,13-15H2,1-5H3,(H,32,36).
What are the key properties of 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide?
9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-difluorophenyl)-N-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1,3,4,5,6,7-hexahydropyrido[3,4-c]azepine-6-carboxamide is sourced from PubChem (CID 91094526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).