(E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid

C27H27F3N2O2 — CID 139582020

IUPAC(E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1
InChIKeyXPULPVUOUDRKNB-SAEWTEAUSA-N
MW468.52 g/mol
LogP5.95
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid (PubChem CID 139582020) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid
PubChem CID139582020
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1
InChIKeyXPULPVUOUDRKNB-SAEWTEAUSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-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-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid (CID 139582020) is (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid is CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is XPULPVUOUDRKNB-SAEWTEAUSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 468.52 g/mol, XLogP of 5.95, 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-[(1R,12R)-16-(2-fluoro-2-methylpropyl)-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139582020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).