2-[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]quinazoline

C38H29FN2O — CID 169290999

IUPAC2-[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]quinazoline
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ncc3ccccc3n2)C=C1
InChIInChI=1S/C38H29FN2O/c1-3-37(4-2)31-15-9-8-14-29(31)33-27-12-6-7-13-28(27)35-30(34(33)37)21-22-38(42-35,25-17-19-26(39)20-18-25)36-40-23-24-11-5-10-16-32(24)41-36/h5-23H,3-4H2,1-2H3
InChIKeyOUDAOSLLKLWNJZ-UHFFFAOYSA-N
MW548.66 g/mol
LogP9.36
Rot. Bonds4

About 2-[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]quinazoline

2-[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]quinazoline (PubChem CID 169290999) has the molecular formula C38H29FN2O and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-[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]quinazoline.

Molecular Properties

Compound Name2-[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]quinazoline
PubChem CID169290999
Molecular FormulaC38H29FN2O
Molecular Weight548.66 g/mol
Exact Mass548.23
IUPAC Name2-[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]quinazoline
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ncc3ccccc3n2)C=C1
InChIInChI=1S/C38H29FN2O/c1-3-37(4-2)31-15-9-8-14-29(31)33-27-12-6-7-13-28(27)35-30(34(33)37)21-22-38(42-35,25-17-19-26(39)20-18-25)36-40-23-24-11-5-10-16-32(24)41-36/h5-23H,3-4H2,1-2H3
InChIKeyOUDAOSLLKLWNJZ-UHFFFAOYSA-N
XLogP9.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[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]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]quinazoline?
The IUPAC name of 2-[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]quinazoline (CID 169290999) is 2-[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]quinazoline.
What is the SMILES notation for 2-[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]quinazoline?
The canonical SMILES for 2-[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]quinazoline is CCC1(CC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ncc3ccccc3n2)C=C1.
What is the InChIKey of 2-[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]quinazoline?
The InChIKey is OUDAOSLLKLWNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN2O/c1-3-37(4-2)31-15-9-8-14-29(31)33-27-12-6-7-13-28(27)35-30(34(33)37)21-22-38(42-35,25-17-19-26(39)20-18-25)36-40-23-24-11-5-10-16-32(24)41-36/h5-23H,3-4H2,1-2H3.
What are the key properties of 2-[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]quinazoline?
2-[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]quinazoline has a molecular weight of 548.66 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]quinazoline is sourced from PubChem (CID 169290999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).