(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H31FN2O3 — CID 134606652

IUPAC(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(F)cc2)c2cc(C)n3c2c1N(C)[C@@H](C)C3
InChIInChI=1S/C26H31FN2O3/c1-14-12-19-21(17-8-10-18(27)11-9-17)20(24(25(30)31)32-26(4,5)6)16(3)22-23(19)29(14)13-15(2)28(22)7/h8-12,15,24H,13H2,1-7H3,(H,30,31)/t15-,24-/m0/s1
InChIKeyNWKNWGUMTGKBEC-OWJWWREXSA-N
MW438.54 g/mol
LogP5.84
Rot. Bonds4

About (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134606652) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134606652
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(F)cc2)c2cc(C)n3c2c1N(C)[C@@H](C)C3
InChIInChI=1S/C26H31FN2O3/c1-14-12-19-21(17-8-10-18(27)11-9-17)20(24(25(30)31)32-26(4,5)6)16(3)22-23(19)29(14)13-15(2)28(22)7/h8-12,15,24H,13H2,1-7H3,(H,30,31)/t15-,24-/m0/s1
InChIKeyNWKNWGUMTGKBEC-OWJWWREXSA-N
XLogP5.84
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[(10S)-9-(5-methoxypyrimidin-2-yl)-2,7,10-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146394604
(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
CID 158763409
(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 140876561
(2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606631
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407306
(2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161112435
(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 159919765
(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407522
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158763407
(2S)-2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563116
(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606675
methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158778355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134606652) is (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(F)cc2)c2cc(C)n3c2c1N(C)[C@@H](C)C3.
What is the InChIKey of (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NWKNWGUMTGKBEC-OWJWWREXSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-14-12-19-21(17-8-10-18(27)11-9-17)20(24(25(30)31)32-26(4,5)6)16(3)22-23(19)29(14)13-15(2)28(22)7/h8-12,15,24H,13H2,1-7H3,(H,30,31)/t15-,24-/m0/s1.
What are the key properties of (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 438.54 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134606652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).