(E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid

C27H27F3N2O2 — CID 166629053

IUPAC(E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(F)CN1C2CCCC2c2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C27H27F3N2O2/c1-27(2,30)14-32-21-9-5-7-17(21)23-16-6-3-4-8-20(16)31-25(23)26(32)24-18(28)12-15(13-19(24)29)10-11-22(33)34/h3-4,6,8,10-13,17,21,26,31H,5,7,9,14H2,1-2H3,(H,33,34)/b11-10+/t17?,21?,26-/m1/s1
InChIKeySJBOPDHPQHHVFX-ZXVUINKLSA-N
MW468.52 g/mol
LogP6.33
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid (PubChem CID 166629053) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid
PubChem CID166629053
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(F)CN1C2CCCC2c2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C27H27F3N2O2/c1-27(2,30)14-32-21-9-5-7-17(21)23-16-6-3-4-8-20(16)31-25(23)26(32)24-18(28)12-15(13-19(24)29)10-11-22(33)34/h3-4,6,8,10-13,17,21,26,31H,5,7,9,14H2,1-2H3,(H,33,34)/b11-10+/t17?,21?,26-/m1/s1
InChIKeySJBOPDHPQHHVFX-ZXVUINKLSA-N
XLogP6.33
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.33
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-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid (CID 166629053) is (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid is CC(C)(F)CN1C2CCCC2c2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid?
The InChIKey is SJBOPDHPQHHVFX-ZXVUINKLSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-27(2,30)14-32-21-9-5-7-17(21)23-16-6-3-4-8-20(16)31-25(23)26(32)24-18(28)12-15(13-19(24)29)10-11-22(33)34/h3-4,6,8,10-13,17,21,26,31H,5,7,9,14H2,1-2H3,(H,33,34)/b11-10+/t17?,21?,26-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid has a molecular weight of 468.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(8R)-7-(2-fluoro-2-methylpropyl)-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-8-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166629053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).