4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one

C22H28N4O2 — CID 136765290

IUPAC4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCN1CCCC[C@@H]2N(C(=O)c3cc(=O)[nH]c(-c4ccccc4)n3)CCC[C@@]21C
InChIInChI=1S/C22H28N4O2/c1-22-12-8-14-26(18(22)11-6-7-13-25(22)2)21(28)17-15-19(27)24-20(23-17)16-9-4-3-5-10-16/h3-5,9-10,15,18H,6-8,11-14H2,1-2H3,(H,23,24,27)/t18-,22-/m0/s1
InChIKeyGSLDJXVATPZICA-AVRDEDQJSA-N
MW380.49 g/mol
LogP2.92
Rot. Bonds2

About 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one

4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136765290) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID136765290
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCN1CCCC[C@@H]2N(C(=O)c3cc(=O)[nH]c(-c4ccccc4)n3)CCC[C@@]21C
InChIInChI=1S/C22H28N4O2/c1-22-12-8-14-26(18(22)11-6-7-13-25(22)2)21(28)17-15-19(27)24-20(23-17)16-9-4-3-5-10-16/h3-5,9-10,15,18H,6-8,11-14H2,1-2H3,(H,23,24,27)/t18-,22-/m0/s1
InChIKeyGSLDJXVATPZICA-AVRDEDQJSA-N
XLogP2.92
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one (CID 136765290) is 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one is CN1CCCC[C@@H]2N(C(=O)c3cc(=O)[nH]c(-c4ccccc4)n3)CCC[C@@]21C.
What is the InChIKey of 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is GSLDJXVATPZICA-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-22-12-8-14-26(18(22)11-6-7-13-25(22)2)21(28)17-15-19(27)24-20(23-17)16-9-4-3-5-10-16/h3-5,9-10,15,18H,6-8,11-14H2,1-2H3,(H,23,24,27)/t18-,22-/m0/s1.
What are the key properties of 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 380.49 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carbonyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).