4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

C16H8ClNO — CID 57400975

IUPAC4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccc(Cl)cc2-c2nccc3cccc1c23
InChIInChI=1S/C16H8ClNO/c17-10-4-5-11-13(8-10)15-14-9(6-7-18-15)2-1-3-12(14)16(11)19/h1-8H
InChIKeyWCPSATPCTGEOOA-UHFFFAOYSA-N
MW265.70 g/mol
LogP4.10
Rot. Bonds

About 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one (PubChem CID 57400975) has the molecular formula C16H8ClNO and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
PubChem CID57400975
Molecular FormulaC16H8ClNO
Molecular Weight265.70 g/mol
Exact Mass265.03
IUPAC Name4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccc(Cl)cc2-c2nccc3cccc1c23
InChIInChI=1S/C16H8ClNO/c17-10-4-5-11-13(8-10)15-14-9(6-7-18-15)2-1-3-12(14)16(11)19/h1-8H
InChIKeyWCPSATPCTGEOOA-UHFFFAOYSA-N
XLogP4.10
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The IUPAC name of 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one (CID 57400975) is 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one is O=C1c2ccc(Cl)cc2-c2nccc3cccc1c23.
What is the InChIKey of 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The InChIKey is WCPSATPCTGEOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO/c17-10-4-5-11-13(8-10)15-14-9(6-7-18-15)2-1-3-12(14)16(11)19/h1-8H.
What are the key properties of 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one has a molecular weight of 265.70 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 57400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).