(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C22H22ClFN4O — CID 170436118

IUPAC(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCN1CCC([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@H]2c2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClFN4O/c1-28-8-6-12(7-9-28)20-19(14-4-2-3-5-16(14)23)21-18-15(22(29)27-26-21)10-13(24)11-17(18)25-20/h2-5,10-12,19-20,25H,6-9H2,1H3,(H,27,29)/t19-,20-/m0/s1
InChIKeyMKHRJMRAFGSGPS-PMACEKPBSA-N
MW412.90 g/mol
LogP3.98
Rot. Bonds2

About (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 170436118) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID170436118
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCN1CCC([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@H]2c2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClFN4O/c1-28-8-6-12(7-9-28)20-19(14-4-2-3-5-16(14)23)21-18-15(22(29)27-26-21)10-13(24)11-17(18)25-20/h2-5,10-12,19-20,25H,6-9H2,1H3,(H,27,29)/t19-,20-/m0/s1
InChIKeyMKHRJMRAFGSGPS-PMACEKPBSA-N
XLogP3.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 170436118) is (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CN1CCC([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@H]2c2ccccc2Cl)CC1.
What is the InChIKey of (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is MKHRJMRAFGSGPS-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-28-8-6-12(7-9-28)20-19(14-4-2-3-5-16(14)23)21-18-15(22(29)27-26-21)10-13(24)11-17(18)25-20/h2-5,10-12,19-20,25H,6-9H2,1H3,(H,27,29)/t19-,20-/m0/s1.
What are the key properties of (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 412.90 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12S)-12-(2-chlorophenyl)-7-fluoro-11-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 170436118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).