(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol

C17H14F3N3OS — CID 99714049

IUPAC(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
SMILESOC[C@H](Nc1ncnc2sc3c(c12)CCC3)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H14F3N3OS/c18-10-4-8(5-11(19)15(10)20)12(6-24)23-16-14-9-2-1-3-13(9)25-17(14)22-7-21-16/h4-5,7,12,24H,1-3,6H2,(H,21,22,23)/t12-/m0/s1
InChIKeyLGPOEBVZWGQRAQ-LBPRGKRZSA-N
MW365.38 g/mol
LogP3.74
Rot. Bonds4

About (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol

(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 99714049) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
PubChem CID99714049
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
SMILESOC[C@H](Nc1ncnc2sc3c(c12)CCC3)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H14F3N3OS/c18-10-4-8(5-11(19)15(10)20)12(6-24)23-16-14-9-2-1-3-13(9)25-17(14)22-7-21-16/h4-5,7,12,24H,1-3,6H2,(H,21,22,23)/t12-/m0/s1
InChIKeyLGPOEBVZWGQRAQ-LBPRGKRZSA-N
XLogP3.74
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol with MolForge

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Related Compounds

(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide
CID 9195035
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133355631
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 133445224
3,3-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butan-1-ol
CID 133332215
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol (CID 99714049) is (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol is OC[C@H](Nc1ncnc2sc3c(c12)CCC3)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is LGPOEBVZWGQRAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-10-4-8(5-11(19)15(10)20)12(6-24)23-16-14-9-2-1-3-13(9)25-17(14)22-7-21-16/h4-5,7,12,24H,1-3,6H2,(H,21,22,23)/t12-/m0/s1.
What are the key properties of (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 365.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 99714049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).