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

C21H36N2O2 — CID 91925348

IUPAC(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
SMILESCC(C)CCN1C(=O)CC[C@]2(C(=O)N3CCCCCC3)CCCC[C@@H]12
InChIInChI=1S/C21H36N2O2/c1-17(2)11-16-23-18-9-5-6-12-21(18,13-10-19(23)24)20(25)22-14-7-3-4-8-15-22/h17-18H,3-16H2,1-2H3/t18-,21-/m1/s1
InChIKeyUJWNQQMOQQKUQD-WIYYLYMNSA-N
MW348.53 g/mol
LogP3.99
Rot. Bonds4

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

(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one (PubChem CID 91925348) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
PubChem CID91925348
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one
SMILESCC(C)CCN1C(=O)CC[C@]2(C(=O)N3CCCCCC3)CCCC[C@@H]12
InChIInChI=1S/C21H36N2O2/c1-17(2)11-16-23-18-9-5-6-12-21(18,13-10-19(23)24)20(25)22-14-7-3-4-8-15-22/h17-18H,3-16H2,1-2H3/t18-,21-/m1/s1
InChIKeyUJWNQQMOQQKUQD-WIYYLYMNSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.99
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-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The IUPAC name of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one (CID 91925348) is (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one.
What is the SMILES notation for (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The canonical SMILES for (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one is CC(C)CCN1C(=O)CC[C@]2(C(=O)N3CCCCCC3)CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
The InChIKey is UJWNQQMOQQKUQD-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-17(2)11-16-23-18-9-5-6-12-21(18,13-10-19(23)24)20(25)22-14-7-3-4-8-15-22/h17-18H,3-16H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of (4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one?
(4aR,8aR)-4a-(azepane-1-carbonyl)-1-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one has a molecular weight of 348.53 g/mol, XLogP of 3.99, 4 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-(3-methylbutyl)-4,5,6,7,8,8a-hexahydro-3H-quinolin-2-one is sourced from PubChem (CID 91925348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).