4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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

C23H16ClFN2O2 — CID 25217487

IUPAC4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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)c1c3cc(Cl)cnc3oc(=O)c1n2Cc1ccccc1F
InChIInChI=1S/C23H16ClFN2O2/c1-2-13-7-8-19-16(9-13)20-17-10-15(24)11-26-22(17)29-23(28)21(20)27(19)12-14-5-3-4-6-18(14)25/h3-11H,2,12H2,1H3
InChIKeyUGZCTBIZMOQWAE-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.70
Rot. Bonds3

About 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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

4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 25217487) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 Name4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 CID25217487
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Name4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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)c1c3cc(Cl)cnc3oc(=O)c1n2Cc1ccccc1F
InChIInChI=1S/C23H16ClFN2O2/c1-2-13-7-8-19-16(9-13)20-17-10-15(24)11-26-22(17)29-23(28)21(20)27(19)12-14-5-3-4-6-18(14)25/h3-11H,2,12H2,1H3
InChIKeyUGZCTBIZMOQWAE-UHFFFAOYSA-N
XLogP5.70
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 25217487) is 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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)c1c3cc(Cl)cnc3oc(=O)c1n2Cc1ccccc1F.
What is the InChIKey of 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 UGZCTBIZMOQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c1-2-13-7-8-19-16(9-13)20-17-10-15(24)11-26-22(17)29-23(28)21(20)27(19)12-14-5-3-4-6-18(14)25/h3-11H,2,12H2,1H3.
What are the key properties of 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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?
4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 406.84 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-15-ethyl-11-[(2-fluorophenyl)methyl]-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 25217487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).