19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene

C40H22FN3S — CID 134337923

IUPAC19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
SMILESFc1ccccc1-c1nc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5ccc4c32)nc2ccccc12
InChIInChI=1S/C40H22FN3S/c41-33-13-5-1-11-31(33)37-32-12-2-6-14-34(32)42-40(43-37)44-35-15-7-3-9-25(35)28-19-17-23-24-18-21-30-26-10-4-8-16-36(26)45-39(30)29(24)22-20-27(23)38(28)44/h1-22H
InChIKeyGSHADHJOLINCCR-UHFFFAOYSA-N
MW595.70 g/mol
LogP11.21
Rot. Bonds2

About 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene

19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene (PubChem CID 134337923) has the molecular formula C40H22FN3S and a molecular weight of 595.70 g/mol. Its IUPAC name is 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
PubChem CID134337923
Molecular FormulaC40H22FN3S
Molecular Weight595.70 g/mol
Exact Mass595.15
IUPAC Name19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
SMILESFc1ccccc1-c1nc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5ccc4c32)nc2ccccc12
InChIInChI=1S/C40H22FN3S/c41-33-13-5-1-11-31(33)37-32-12-2-6-14-34(32)42-40(43-37)44-35-15-7-3-9-25(35)28-19-17-23-24-18-21-30-26-10-4-8-16-36(26)45-39(30)29(24)22-20-27(23)38(28)44/h1-22H
InChIKeyGSHADHJOLINCCR-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 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene 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 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene (CID 134337923) is 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene is Fc1ccccc1-c1nc(-n2c3ccccc3c3ccc4c5ccc6c7ccccc7sc6c5ccc4c32)nc2ccccc12.
What is the InChIKey of 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
The InChIKey is GSHADHJOLINCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22FN3S/c41-33-13-5-1-11-31(33)37-32-12-2-6-14-34(32)42-40(43-37)44-35-15-7-3-9-25(35)28-19-17-23-24-18-21-30-26-10-4-8-16-36(26)45-39(30)29(24)22-20-27(23)38(28)44/h1-22H.
What are the key properties of 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene?
19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-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 19-[4-(2-fluorophenyl)quinazolin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 134337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).