7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

C25H21FN4O3 — CID 5123360

IUPAC7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(F)cc5)cnn34)C(=O)N1CC2
InChIInChI=1S/C25H21FN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3
InChIKeyOTLIAQMNEJBBEC-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.85
Rot. Bonds3

About 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one

7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (PubChem CID 5123360) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
PubChem CID5123360
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
SMILESCOc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(F)cc5)cnn34)C(=O)N1CC2
InChIInChI=1S/C25H21FN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3
InChIKeyOTLIAQMNEJBBEC-UHFFFAOYSA-N
XLogP3.85
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The IUPAC name of 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one (CID 5123360) is 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
What is the SMILES notation for 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The canonical SMILES for 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(F)cc5)cnn34)C(=O)N1CC2.
What is the InChIKey of 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
The InChIKey is OTLIAQMNEJBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-32-22-9-15-7-8-29-20(17(15)10-23(22)33-2)11-21-19(25(29)31)12-27-24-18(13-28-30(21)24)14-3-5-16(26)6-4-14/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3.
What are the key properties of 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one?
7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one has a molecular weight of 444.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one is sourced from PubChem (CID 5123360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).