tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate

C15H24N2O3 — CID 77475339

IUPACtert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC=CC2CCCCN2C1=O
InChIInChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)16-12-9-6-8-11-7-4-5-10-17(11)13(12)18/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,16,19)
InChIKeyQEPPPZRTPFDXOC-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate

tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate (PubChem CID 77475339) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate
PubChem CID77475339
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC=CC2CCCCN2C1=O
InChIInChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)16-12-9-6-8-11-7-4-5-10-17(11)13(12)18/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,16,19)
InChIKeyQEPPPZRTPFDXOC-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate with MolForge

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Related Compounds

CID 15235395
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CID 122372181
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CID 122372185
CID 122372185
CID 139233974
CID 139233974
CID 139233976
CID 139233976
CID 99825587
CID 99825587
CID 99825588
CID 99825588
CID 121516178
CID 121516178
CID 20556986
CID 20556986
CID 54553664
CID 54553664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate?
The IUPAC name of tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate (CID 77475339) is tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate is CC(C)(C)OC(=O)NC1CC=CC2CCCCN2C1=O.
What is the InChIKey of tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate?
The InChIKey is QEPPPZRTPFDXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)16-12-9-6-8-11-7-4-5-10-17(11)13(12)18/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate?
tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate has a molecular weight of 280.37 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-oxo-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-7-yl)carbamate is sourced from PubChem (CID 77475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).