2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline

C44H33FN2O — CID 169291087

IUPAC2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3ncc4ccccc4n3)cc2)C=C1
InChIInChI=1S/C44H33FN2O/c1-3-43(4-2)37-15-9-8-14-35(37)39-33-12-6-7-13-34(33)41-36(40(39)43)25-26-44(48-41,31-21-23-32(45)24-22-31)30-19-17-28(18-20-30)42-46-27-29-11-5-10-16-38(29)47-42/h5-27H,3-4H2,1-2H3
InChIKeyJSPGZHUHWLHAFW-UHFFFAOYSA-N
MW624.76 g/mol
LogP11.02
Rot. Bonds5

About 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline

2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline (PubChem CID 169291087) has the molecular formula C44H33FN2O and a molecular weight of 624.76 g/mol. Its IUPAC name is 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline.

Molecular Properties

Compound Name2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline
PubChem CID169291087
Molecular FormulaC44H33FN2O
Molecular Weight624.76 g/mol
Exact Mass624.26
IUPAC Name2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3ncc4ccccc4n3)cc2)C=C1
InChIInChI=1S/C44H33FN2O/c1-3-43(4-2)37-15-9-8-14-35(37)39-33-12-6-7-13-34(33)41-36(40(39)43)25-26-44(48-41,31-21-23-32(45)24-22-31)30-19-17-28(18-20-30)42-46-27-29-11-5-10-16-38(29)47-42/h5-27H,3-4H2,1-2H3
InChIKeyJSPGZHUHWLHAFW-UHFFFAOYSA-N
XLogP11.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline?
The IUPAC name of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline (CID 169291087) is 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline.
What is the SMILES notation for 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline?
The canonical SMILES for 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline is CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3ncc4ccccc4n3)cc2)C=C1.
What is the InChIKey of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline?
The InChIKey is JSPGZHUHWLHAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33FN2O/c1-3-43(4-2)37-15-9-8-14-35(37)39-33-12-6-7-13-34(33)41-36(40(39)43)25-26-44(48-41,31-21-23-32(45)24-22-31)30-19-17-28(18-20-30)42-46-27-29-11-5-10-16-38(29)47-42/h5-27H,3-4H2,1-2H3.
What are the key properties of 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline?
2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline has a molecular weight of 624.76 g/mol, XLogP of 11.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[21,21-diethyl-5-(4-fluorophenyl)-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]phenyl]quinazoline is sourced from PubChem (CID 169291087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).