11-[(2-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 25216516

IUPAC11-[(2-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(Cc3cc4ccccc4nc3Cl)c12
InChIInChI=1S/C26H13ClFN3O3/c27-24-14(10-13-4-1-2-6-18(13)30-24)12-31-19-11-17(28)15-7-9-33-23(15)21(19)20-16-5-3-8-29-25(16)34-26(32)22(20)31/h1-11H,12H2
InChIKeyFEBMAMIKFILOSI-UHFFFAOYSA-N
MW469.86 g/mol
LogP6.43
Rot. Bonds2

About 11-[(2-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-[(2-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 25216516) has the molecular formula C26H13ClFN3O3 and a molecular weight of 469.86 g/mol. Its IUPAC name is 11-[(2-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-[(2-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 CID25216516
Molecular FormulaC26H13ClFN3O3
Molecular Weight469.86 g/mol
Exact Mass469.06
IUPAC Name11-[(2-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(Cc3cc4ccccc4nc3Cl)c12
InChIInChI=1S/C26H13ClFN3O3/c27-24-14(10-13-4-1-2-6-18(13)30-24)12-31-19-11-17(28)15-7-9-33-23(15)21(19)20-16-5-3-8-29-25(16)34-26(32)22(20)31/h1-11H,12H2
InChIKeyFEBMAMIKFILOSI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-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-[(2-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 25216516) is 11-[(2-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-[(2-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-[(2-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(Cc3cc4ccccc4nc3Cl)c12.
What is the InChIKey of 11-[(2-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 FEBMAMIKFILOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13ClFN3O3/c27-24-14(10-13-4-1-2-6-18(13)30-24)12-31-19-11-17(28)15-7-9-33-23(15)21(19)20-16-5-3-8-29-25(16)34-26(32)22(20)31/h1-11H,12H2.
What are the key properties of 11-[(2-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-[(2-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-[(2-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 25216516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).