(10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one

C15H22N2O2 — CID 46704309

IUPAC(10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one
SMILESO=C([C@H]1CCCCN2C(=O)CC=C[C@H]12)N1CCCC1
InChIInChI=1S/C15H22N2O2/c18-14-8-5-7-13-12(6-1-2-11-17(13)14)15(19)16-9-3-4-10-16/h5,7,12-13H,1-4,6,8-11H2/t12-,13+/m0/s1
InChIKeyNBLKXCCQNVDTLW-QWHCGFSZSA-N
MW262.35 g/mol
LogP1.57
Rot. Bonds1

About (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one

(10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one (PubChem CID 46704309) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name(10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one
PubChem CID46704309
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one
SMILESO=C([C@H]1CCCCN2C(=O)CC=C[C@H]12)N1CCCC1
InChIInChI=1S/C15H22N2O2/c18-14-8-5-7-13-12(6-1-2-11-17(13)14)15(19)16-9-3-4-10-16/h5,7,12-13H,1-4,6,8-11H2/t12-,13+/m0/s1
InChIKeyNBLKXCCQNVDTLW-QWHCGFSZSA-N
XLogP1.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one (CID 46704309) is (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one is O=C([C@H]1CCCCN2C(=O)CC=C[C@H]12)N1CCCC1.
What is the InChIKey of (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one?
The InChIKey is NBLKXCCQNVDTLW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-14-8-5-7-13-12(6-1-2-11-17(13)14)15(19)16-9-3-4-10-16/h5,7,12-13H,1-4,6,8-11H2/t12-,13+/m0/s1.
What are the key properties of (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one?
(10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one has a molecular weight of 262.35 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,10aR)-10-(pyrrolidine-1-carbonyl)-6,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 46704309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).