1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol

C29H32F3N3O2 — CID 123963770

IUPAC1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol
SMILES[H]/N=C/C1CC2(C3CC3)C(=C/C1=N\c1ccc(F)cc1)CCC2(O)CCc1cccc(F)c1C(F)C(N)O
InChIInChI=1S/C29H32F3N3O2/c30-21-6-8-22(9-7-21)35-24-14-20-11-13-28(37,29(20,19-4-5-19)15-18(24)16-33)12-10-17-2-1-3-23(31)25(17)26(32)27(34)36/h1-3,6-9,14,16,18-19,26-27,33,36-37H,4-5,10-13,15,34H2/b33-16+,35-24+
InChIKeyFRJODPPUSVGOPV-SQXIHCCBSA-N
MW511.59 g/mol
LogP5.47
Rot. Bonds8

About 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol

1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol (PubChem CID 123963770) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol.

Molecular Properties

Compound Name1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol
PubChem CID123963770
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol
SMILES[H]/N=C/C1CC2(C3CC3)C(=C/C1=N\c1ccc(F)cc1)CCC2(O)CCc1cccc(F)c1C(F)C(N)O
InChIInChI=1S/C29H32F3N3O2/c30-21-6-8-22(9-7-21)35-24-14-20-11-13-28(37,29(20,19-4-5-19)15-18(24)16-33)12-10-17-2-1-3-23(31)25(17)26(32)27(34)36/h1-3,6-9,14,16,18-19,26-27,33,36-37H,4-5,10-13,15,34H2/b33-16+,35-24+
InChIKeyFRJODPPUSVGOPV-SQXIHCCBSA-N
XLogP5.47
TPSA102.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol?
The IUPAC name of 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol (CID 123963770) is 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol.
What is the SMILES notation for 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol?
The canonical SMILES for 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol is [H]/N=C/C1CC2(C3CC3)C(=C/C1=N\c1ccc(F)cc1)CCC2(O)CCc1cccc(F)c1C(F)C(N)O.
What is the InChIKey of 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol?
The InChIKey is FRJODPPUSVGOPV-SQXIHCCBSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c30-21-6-8-22(9-7-21)35-24-14-20-11-13-28(37,29(20,19-4-5-19)15-18(24)16-33)12-10-17-2-1-3-23(31)25(17)26(32)27(34)36/h1-3,6-9,14,16,18-19,26-27,33,36-37H,4-5,10-13,15,34H2/b33-16+,35-24+.
What are the key properties of 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol?
1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol has a molecular weight of 511.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-amino-1-fluoro-2-hydroxyethyl)-3-fluorophenyl]ethyl]-7a-cyclopropyl-5-(4-fluorophenyl)imino-6-methanimidoyl-2,3,6,7-tetrahydroinden-1-ol is sourced from PubChem (CID 123963770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).