12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C43H28FN3 — CID 134224647

IUPAC12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2ccccc2c1n3-c1nc(-c2ccc(F)cc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C43H28FN3/c1-43(2)36-14-8-7-13-31(36)34-24-38-35(23-37(34)43)32-21-17-26-10-4-6-12-30(26)41(32)47(38)42-45-39(27-15-19-28(44)20-16-27)33-22-18-25-9-3-5-11-29(25)40(33)46-42/h3-24H,1-2H3
InChIKeyFLIFPFZBEAOUMO-UHFFFAOYSA-N
MW605.72 g/mol
LogP11.15
Rot. Bonds2

About 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 134224647) has the molecular formula C43H28FN3 and a molecular weight of 605.72 g/mol. Its IUPAC name is 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID134224647
Molecular FormulaC43H28FN3
Molecular Weight605.72 g/mol
Exact Mass605.23
IUPAC Name12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2ccccc2c1n3-c1nc(-c2ccc(F)cc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C43H28FN3/c1-43(2)36-14-8-7-13-31(36)34-24-38-35(23-37(34)43)32-21-17-26-10-4-6-12-30(26)41(32)47(38)42-45-39(27-15-19-28(44)20-16-27)33-22-18-25-9-3-5-11-29(25)40(33)46-42/h3-24H,1-2H3
InChIKeyFLIFPFZBEAOUMO-UHFFFAOYSA-N
XLogP11.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 134224647) is 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccc2ccccc2c1n3-c1nc(-c2ccc(F)cc2)c2ccc3ccccc3c2n1.
What is the InChIKey of 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is FLIFPFZBEAOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28FN3/c1-43(2)36-14-8-7-13-31(36)34-24-38-35(23-37(34)43)32-21-17-26-10-4-6-12-30(26)41(32)47(38)42-45-39(27-15-19-28(44)20-16-27)33-22-18-25-9-3-5-11-29(25)40(33)46-42/h3-24H,1-2H3.
What are the key properties of 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 605.72 g/mol, XLogP of 11.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-fluorophenyl)benzo[h]quinazolin-2-yl]-22,22-dimethyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 134224647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).