2-[4-[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]phenyl]quinazoline

C42H29FN2O — CID 169290886

IUPAC2-[4-[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]phenyl]quinazoline
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3ncc4ccccc4n3)cc2)C=C1
InChIInChI=1S/C42H29FN2O/c1-41(2)35-13-7-6-12-33(35)37-31-10-4-5-11-32(31)39-34(38(37)41)23-24-42(46-39,29-19-21-30(43)22-20-29)28-17-15-26(16-18-28)40-44-25-27-9-3-8-14-36(27)45-40/h3-25H,1-2H3
InChIKeyFJZFKWFEUQRMBV-UHFFFAOYSA-N
MW596.71 g/mol
LogP10.24
Rot. Bonds3

About 2-[4-[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]phenyl]quinazoline

2-[4-[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]phenyl]quinazoline (PubChem CID 169290886) has the molecular formula C42H29FN2O and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[4-[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]phenyl]quinazoline.

Molecular Properties

Compound Name2-[4-[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]phenyl]quinazoline
PubChem CID169290886
Molecular FormulaC42H29FN2O
Molecular Weight596.71 g/mol
Exact Mass596.23
IUPAC Name2-[4-[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]phenyl]quinazoline
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3ncc4ccccc4n3)cc2)C=C1
InChIInChI=1S/C42H29FN2O/c1-41(2)35-13-7-6-12-33(35)37-31-10-4-5-11-32(31)39-34(38(37)41)23-24-42(46-39,29-19-21-30(43)22-20-29)28-17-15-26(16-18-28)40-44-25-27-9-3-8-14-36(27)45-40/h3-25H,1-2H3
InChIKeyFJZFKWFEUQRMBV-UHFFFAOYSA-N
XLogP10.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[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]phenyl]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]phenyl]quinazoline?
The IUPAC name of 2-[4-[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]phenyl]quinazoline (CID 169290886) is 2-[4-[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]phenyl]quinazoline.
What is the SMILES notation for 2-[4-[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]phenyl]quinazoline?
The canonical SMILES for 2-[4-[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]phenyl]quinazoline is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(-c3ncc4ccccc4n3)cc2)C=C1.
What is the InChIKey of 2-[4-[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]phenyl]quinazoline?
The InChIKey is FJZFKWFEUQRMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN2O/c1-41(2)35-13-7-6-12-33(35)37-31-10-4-5-11-32(31)39-34(38(37)41)23-24-42(46-39,29-19-21-30(43)22-20-29)28-17-15-26(16-18-28)40-44-25-27-9-3-8-14-36(27)45-40/h3-25H,1-2H3.
What are the key properties of 2-[4-[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]phenyl]quinazoline?
2-[4-[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]phenyl]quinazoline has a molecular weight of 596.71 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]phenyl]quinazoline is sourced from PubChem (CID 169290886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).