11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

C26H13ClFN3O3 — CID 58240723

IUPAC11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
SMILESO=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cnc4ccccc4c3Cl)c12
InChIInChI=1S/C26H13ClFN3O3/c27-22-13(11-30-18-6-2-1-4-15(18)22)12-31-19-10-17(28)14-7-9-33-24(14)21(19)20-16-5-3-8-29-25(16)34-26(32)23(20)31/h1-11H,12H2
InChIKeyXDXUZWTXZFDYTD-UHFFFAOYSA-N
MW469.86 g/mol
LogP6.43
Rot. Bonds2

About 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (PubChem CID 58240723) has the molecular formula C26H13ClFN3O3 and a molecular weight of 469.86 g/mol. Its IUPAC name is 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

Molecular Properties

Compound Name11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
PubChem CID58240723
Molecular FormulaC26H13ClFN3O3
Molecular Weight469.86 g/mol
Exact Mass469.06
IUPAC Name11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
SMILESO=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cnc4ccccc4c3Cl)c12
InChIInChI=1S/C26H13ClFN3O3/c27-22-13(11-30-18-6-2-1-4-15(18)22)12-31-19-10-17(28)14-7-9-33-24(14)21(19)20-16-5-3-8-29-25(16)34-26(32)23(20)31/h1-11H,12H2
InChIKeyXDXUZWTXZFDYTD-UHFFFAOYSA-N
XLogP6.43
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.86
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one with MolForge

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Related Compounds

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CID 136245097
CID 136245097
CID 136264458
CID 136264458
CID 24851672
CID 24851672
CID 25173545
CID 25173545
CID 25173932
CID 25173932
CID 25174012
CID 25174012
CID 49774172
CID 49774172
CID 49774178
CID 49774178
CID 49774181
CID 49774181

Frequently Asked Questions

What is the IUPAC name of 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The IUPAC name of 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (CID 58240723) is 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.
What is the SMILES notation for 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The canonical SMILES for 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is O=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cnc4ccccc4c3Cl)c12.
What is the InChIKey of 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
The InChIKey is XDXUZWTXZFDYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13ClFN3O3/c27-22-13(11-30-18-6-2-1-4-15(18)22)12-31-19-10-17(28)14-7-9-33-24(14)21(19)20-16-5-3-8-29-25(16)34-26(32)23(20)31/h1-11H,12H2.
What are the key properties of 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?
11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one has a molecular weight of 469.86 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chloroquinolin-3-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is sourced from PubChem (CID 58240723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).