2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline

C36H25FN2O — CID 169290848

About 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline

2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline (PubChem CID 169290848) has the molecular formula C36H25FN2O and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline.

Molecular Properties

• Compound Name: 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline
• PubChem CID: 169290848
• Molecular Formula: C36H25FN2O
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ncc3ccccc3n2)C=C1
• InChI: InChI=1S/C36H25FN2O/c1-35(2)29-13-7-6-12-27(29)31-25-10-4-5-11-26(25)33-28(32(31)35)19-20-36(40-33,23-15-17-24(37)18-16-23)34-38-21-22-9-3-8-14-30(22)39-34/h3-21H,1-2H3
• InChIKey: AHHKTBSVUAFRSW-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline?

The IUPAC name of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline (CID 169290848) is 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline.

What is the SMILES notation for 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline?

The canonical SMILES for 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ncc3ccccc3n2)C=C1.

What is the InChIKey of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline?

The InChIKey is AHHKTBSVUAFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN2O/c1-35(2)29-13-7-6-12-27(29)31-25-10-4-5-11-26(25)33-28(32(31)35)19-20-36(40-33,23-15-17-24(37)18-16-23)34-38-21-22-9-3-8-14-30(22)39-34/h3-21H,1-2H3.

What are the key properties of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline?

2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline has a molecular weight of 520.61 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline is sourced from PubChem (CID 169290848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).