(E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid

C27H22F4N2O2 — CID 138643121

IUPAC(E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3c(F)cc(/C=C/C(=O)O)cc3C3C4(CC3(C(F)(F)F)C4)N21
InChIInChI=1S/C27H22F4N2O2/c1-13-8-16-15-4-2-3-5-19(15)32-22(16)23-21-17(9-14(10-18(21)28)6-7-20(34)35)24-25(27(29,30)31)11-26(24,12-25)33(13)23/h2-7,9-10,13,23-24,32H,8,11-12H2,1H3,(H,34,35)/b7-6+/t13-,23+,24?,25?,26?/m1/s1
InChIKeyXJDUTWGSUSRLOR-KHYWQKHSSA-N
MW482.48 g/mol
LogP5.93
Rot. Bonds2

About (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid

(E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid (PubChem CID 138643121) has the molecular formula C27H22F4N2O2 and a molecular weight of 482.48 g/mol. Its IUPAC name is (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid
PubChem CID138643121
Molecular FormulaC27H22F4N2O2
Molecular Weight482.48 g/mol
Exact Mass482.16
IUPAC Name(E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3c(F)cc(/C=C/C(=O)O)cc3C3C4(CC3(C(F)(F)F)C4)N21
InChIInChI=1S/C27H22F4N2O2/c1-13-8-16-15-4-2-3-5-19(15)32-22(16)23-21-17(9-14(10-18(21)28)6-7-20(34)35)24-25(27(29,30)31)11-26(24,12-25)33(13)23/h2-7,9-10,13,23-24,32H,8,11-12H2,1H3,(H,34,35)/b7-6+/t13-,23+,24?,25?,26?/m1/s1
InChIKeyXJDUTWGSUSRLOR-KHYWQKHSSA-N
XLogP5.93
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 131979097
(E)-3-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330739
3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 154057076
(E)-3-[4-[(1R,3R)-2-[(2,2-difluoro-1-methylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 175076871
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 130330738
3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 175880913
(E)-3-[4-[(1R,3R)-2-[(1-cyanocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 175069222
(E)-3-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]prop-2-enoic acid
CID 135230883
3-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 154057094
(E)-3-[4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330740
(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid
CID 175071762
(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 166630318

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid (CID 138643121) is (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3c(F)cc(/C=C/C(=O)O)cc3C3C4(CC3(C(F)(F)F)C4)N21.
What is the InChIKey of (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid?
The InChIKey is XJDUTWGSUSRLOR-KHYWQKHSSA-N. The full InChI is InChI=1S/C27H22F4N2O2/c1-13-8-16-15-4-2-3-5-19(15)32-22(16)23-21-17(9-14(10-18(21)28)6-7-20(34)35)24-25(27(29,30)31)11-26(24,12-25)33(13)23/h2-7,9-10,13,23-24,32H,8,11-12H2,1H3,(H,34,35)/b7-6+/t13-,23+,24?,25?,26?/m1/s1.
What are the key properties of (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid?
(E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid has a molecular weight of 482.48 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R,14S)-16-fluoro-3-methyl-22-(trifluoromethyl)-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-18-yl]prop-2-enoic acid is sourced from PubChem (CID 138643121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).