11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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

C22H15ClFN3O2 — CID 25217489

IUPAC11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(F)cnc1Cl
InChIInChI=1S/C22H15ClFN3O2/c1-2-12-5-6-17-16(8-12)18-15-4-3-7-25-21(15)29-22(28)19(18)27(17)11-13-9-14(24)10-26-20(13)23/h3-10H,2,11H2,1H3
InChIKeyFDQLFSPXOXGQIO-UHFFFAOYSA-N
MW407.83 g/mol
LogP5.09
Rot. Bonds3

About 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 25217489) has the molecular formula C22H15ClFN3O2 and a molecular weight of 407.83 g/mol. Its IUPAC name is 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 CID25217489
Molecular FormulaC22H15ClFN3O2
Molecular Weight407.83 g/mol
Exact Mass407.08
IUPAC Name11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(F)cnc1Cl
InChIInChI=1S/C22H15ClFN3O2/c1-2-12-5-6-17-16(8-12)18-15-4-3-7-25-21(15)29-22(28)19(18)27(17)11-13-9-14(24)10-26-20(13)23/h3-10H,2,11H2,1H3
InChIKeyFDQLFSPXOXGQIO-UHFFFAOYSA-N
XLogP5.09
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 25217489) is 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(F)cnc1Cl.
What is the InChIKey of 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 FDQLFSPXOXGQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2/c1-2-12-5-6-17-16(8-12)18-15-4-3-7-25-21(15)29-22(28)19(18)27(17)11-13-9-14(24)10-26-20(13)23/h3-10H,2,11H2,1H3.
What are the key properties of 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 407.83 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-15-ethyl-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 25217489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).