9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

C40H22FN3S — CID 134337882

IUPAC9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
SMILESFc1ccc(-c2nc(-n3c4ccccc4c4c5ccc6ccccc6c5c5sc6ccccc6c5c43)nc3ccccc23)cc1
InChIInChI=1S/C40H22FN3S/c41-25-20-17-24(18-21-25)37-27-11-3-6-14-31(27)42-40(43-37)44-32-15-7-4-12-28(32)34-30-22-19-23-9-1-2-10-26(23)35(30)39-36(38(34)44)29-13-5-8-16-33(29)45-39/h1-22H
InChIKeyUJNAUOPDQCDQDI-UHFFFAOYSA-N
MW595.70 g/mol
LogP11.21
Rot. Bonds2

About 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (PubChem CID 134337882) has the molecular formula C40H22FN3S and a molecular weight of 595.70 g/mol. Its IUPAC name is 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

Molecular Properties

Compound Name9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
PubChem CID134337882
Molecular FormulaC40H22FN3S
Molecular Weight595.70 g/mol
Exact Mass595.15
IUPAC Name9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
SMILESFc1ccc(-c2nc(-n3c4ccccc4c4c5ccc6ccccc6c5c5sc6ccccc6c5c43)nc3ccccc23)cc1
InChIInChI=1S/C40H22FN3S/c41-25-20-17-24(18-21-25)37-27-11-3-6-14-31(27)42-40(43-37)44-32-15-7-4-12-28(32)34-30-22-19-23-9-1-2-10-26(23)35(30)39-36(38(34)44)29-13-5-8-16-33(29)45-39/h1-22H
InChIKeyUJNAUOPDQCDQDI-UHFFFAOYSA-N
XLogP11.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?
The IUPAC name of 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (CID 134337882) is 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.
What is the SMILES notation for 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?
The canonical SMILES for 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is Fc1ccc(-c2nc(-n3c4ccccc4c4c5ccc6ccccc6c5c5sc6ccccc6c5c43)nc3ccccc23)cc1.
What is the InChIKey of 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?
The InChIKey is UJNAUOPDQCDQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22FN3S/c41-25-20-17-24(18-21-25)37-27-11-3-6-14-31(27)42-40(43-37)44-32-15-7-4-12-28(32)34-30-22-19-23-9-1-2-10-26(23)35(30)39-36(38(34)44)29-13-5-8-16-33(29)45-39/h1-22H.
What are the key properties of 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?
9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene has a molecular weight of 595.70 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-fluorophenyl)quinazolin-2-yl]-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is sourced from PubChem (CID 134337882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).