(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one

C17H28N2O2 — CID 110876675

IUPAC(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
SMILESCN1C(=O)CC[C@]2(C(=O)N3CCCCCC3)CCCC[C@@H]12
InChIInChI=1S/C17H28N2O2/c1-18-14-8-4-5-10-17(14,11-9-15(18)20)16(21)19-12-6-2-3-7-13-19/h14H,2-13H2,1H3/t14-,17-/m1/s1
InChIKeySNXPHFKMFZFKTE-RHSMWYFYSA-N
MW292.42 g/mol
LogP2.57
Rot. Bonds1

About (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one

(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one (PubChem CID 110876675) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
PubChem CID110876675
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
SMILESCN1C(=O)CC[C@]2(C(=O)N3CCCCCC3)CCCC[C@@H]12
InChIInChI=1S/C17H28N2O2/c1-18-14-8-4-5-10-17(14,11-9-15(18)20)16(21)19-12-6-2-3-7-13-19/h14H,2-13H2,1H3/t14-,17-/m1/s1
InChIKeySNXPHFKMFZFKTE-RHSMWYFYSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The IUPAC name of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one (CID 110876675) is (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one.
What is the SMILES notation for (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The canonical SMILES for (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one is CN1C(=O)CC[C@]2(C(=O)N3CCCCCC3)CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The InChIKey is SNXPHFKMFZFKTE-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-18-14-8-4-5-10-17(14,11-9-15(18)20)16(21)19-12-6-2-3-7-13-19/h14H,2-13H2,1H3/t14-,17-/m1/s1.
What are the key properties of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
(4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one has a molecular weight of 292.42 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-(azepane-1-carbonyl)-1-methyl-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one is sourced from PubChem (CID 110876675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).