2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol

C21H20FN3OS — CID 166719629

IUPAC2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
SMILESCc1ccc2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3F)nccc12
InChIInChI=1S/C21H20FN3OS/c1-12-4-7-16-15-8-9-23-19(18(15)27-20(16)25-12)24-11-13-5-6-14(10-17(13)22)21(2,3)26/h4-10,26H,11H2,1-3H3,(H,23,24)
InChIKeyWNBLDSYZKNVDPV-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.13
Rot. Bonds4

About 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol

2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol (PubChem CID 166719629) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
PubChem CID166719629
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
SMILESCc1ccc2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3F)nccc12
InChIInChI=1S/C21H20FN3OS/c1-12-4-7-16-15-8-9-23-19(18(15)27-20(16)25-12)24-11-13-5-6-14(10-17(13)22)21(2,3)26/h4-10,26H,11H2,1-3H3,(H,23,24)
InChIKeyWNBLDSYZKNVDPV-UHFFFAOYSA-N
XLogP5.13
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol (CID 166719629) is 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol is Cc1ccc2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3F)nccc12.
What is the InChIKey of 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol?
The InChIKey is WNBLDSYZKNVDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-12-4-7-16-15-8-9-23-19(18(15)27-20(16)25-12)24-11-13-5-6-14(10-17(13)22)21(2,3)26/h4-10,26H,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol?
2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol has a molecular weight of 381.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[(11-methyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 166719629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).