3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

C18H9FN2S — CID 154717442

IUPAC3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
SMILESFc1cccc2c3ncncc3c3c4ccccc4sc3c12
InChIInChI=1S/C18H9FN2S/c19-13-6-3-5-11-16(13)18-15(12-8-20-9-21-17(11)12)10-4-1-2-7-14(10)22-18/h1-9H
InChIKeyQNJLJXGGYBRFAC-UHFFFAOYSA-N
MW304.35 g/mol
LogP5.29
Rot. Bonds

About 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 154717442) has the molecular formula C18H9FN2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID154717442
Molecular FormulaC18H9FN2S
Molecular Weight304.35 g/mol
Exact Mass304.05
IUPAC Name3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
SMILESFc1cccc2c3ncncc3c3c4ccccc4sc3c12
InChIInChI=1S/C18H9FN2S/c19-13-6-3-5-11-16(13)18-15(12-8-20-9-21-17(11)12)10-4-1-2-7-14(10)22-18/h1-9H
InChIKeyQNJLJXGGYBRFAC-UHFFFAOYSA-N
XLogP5.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 11494178
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 154717443
Thienoquinazoline
CID 67260147
5-(1-benzothiophen-2-ylmethyl)-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 68725661
4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68994383
2-methyl-7-pyrimidin-5-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
CID 68995791
2-methyl-7-pyrimidin-4-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
CID 68996441
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68996541
4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997016
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68998732
4-(1-benzothiophen-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68998928
5-Fluoro-4-[7-[5-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-1-benzothiophen-2-yl]-2-methylpyrimidine
CID 71049777

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (CID 154717442) is 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is Fc1cccc2c3ncncc3c3c4ccccc4sc3c12.
What is the InChIKey of 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is QNJLJXGGYBRFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9FN2S/c19-13-6-3-5-11-16(13)18-15(12-8-20-9-21-17(11)12)10-4-1-2-7-14(10)22-18/h1-9H.
What are the key properties of 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?
3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 304.35 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 154717442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).