11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C26H17ClFN3O2 — CID 58132290

IUPAC11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCCc1cc2c3c4cccnc4oc(=O)c3n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C26H17ClFN3O2/c1-2-14-11-18-21(12-19(14)28)31(13-16-10-15-6-3-4-8-20(15)30-24(16)27)23-22(18)17-7-5-9-29-25(17)33-26(23)32/h3-12H,2,13H2,1H3
InChIKeyVPEWBEKPUWAFCD-UHFFFAOYSA-N
MW457.89 g/mol
LogP6.25
Rot. Bonds3

About 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 58132290) has the molecular formula C26H17ClFN3O2 and a molecular weight of 457.89 g/mol. Its IUPAC name is 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID58132290
Molecular FormulaC26H17ClFN3O2
Molecular Weight457.89 g/mol
Exact Mass457.10
IUPAC Name11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCCc1cc2c3c4cccnc4oc(=O)c3n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C26H17ClFN3O2/c1-2-14-11-18-21(12-19(14)28)31(13-16-10-15-6-3-4-8-20(15)30-24(16)27)23-22(18)17-7-5-9-29-25(17)33-26(23)32/h3-12H,2,13H2,1H3
InChIKeyVPEWBEKPUWAFCD-UHFFFAOYSA-N
XLogP6.25
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 58132290) is 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is CCc1cc2c3c4cccnc4oc(=O)c3n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is VPEWBEKPUWAFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O2/c1-2-14-11-18-21(12-19(14)28)31(13-16-10-15-6-3-4-8-20(15)30-24(16)27)23-22(18)17-7-5-9-29-25(17)33-26(23)32/h3-12H,2,13H2,1H3.
What are the key properties of 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 457.89 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-chloroquinolin-3-yl)methyl]-15-ethyl-14-fluoro-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 58132290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).