2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine

C16H22BrNO — CID 91019852

IUPAC2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine
SMILESBrc1ccc2c(c1)CCC1CCCCN1CCCO2
InChIInChI=1S/C16H22BrNO/c17-14-6-8-16-13(12-14)5-7-15-4-1-2-9-18(15)10-3-11-19-16/h6,8,12,15H,1-5,7,9-11H2
InChIKeyROTWRKYMQNGQKD-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.02
Rot. Bonds

About 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine

2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine (PubChem CID 91019852) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine.

Molecular Properties

Compound Name2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine
PubChem CID91019852
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine
SMILESBrc1ccc2c(c1)CCC1CCCCN1CCCO2
InChIInChI=1S/C16H22BrNO/c17-14-6-8-16-13(12-14)5-7-15-4-1-2-9-18(15)10-3-11-19-16/h6,8,12,15H,1-5,7,9-11H2
InChIKeyROTWRKYMQNGQKD-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine?
The IUPAC name of 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine (CID 91019852) is 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine.
What is the SMILES notation for 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine?
The canonical SMILES for 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine is Brc1ccc2c(c1)CCC1CCCCN1CCCO2.
What is the InChIKey of 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine?
The InChIKey is ROTWRKYMQNGQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-6-8-16-13(12-14)5-7-15-4-1-2-9-18(15)10-3-11-19-16/h6,8,12,15H,1-5,7,9-11H2.
What are the key properties of 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine?
2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine has a molecular weight of 324.26 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,7,8,10,11,12,13,13a,14,15-decahydropyrido[1,2-e][1,5]benzoxazecine is sourced from PubChem (CID 91019852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).