2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol

C23H29FN2O2 — CID 173476660

IUPAC2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol
SMILESC[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@@]2(CO)CC(O)C1CC1
InChIInChI=1S/C23H29FN2O2/c1-22-11-16(13-25)20(26-19-6-4-18(24)5-7-19)10-17(22)8-9-23(22,14-27)12-21(28)15-2-3-15/h4-7,10,13,15,21,27-28H,2-3,8-9,11-12,14,25H2,1H3/b16-13?,26-20+/t21?,22-,23-/m0/s1
InChIKeyRHVOBPZDIZQTQU-RWBASNLLSA-N
MW384.50 g/mol
LogP4.01
Rot. Bonds5

About 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol

2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol (PubChem CID 173476660) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol.

Molecular Properties

Compound Name2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol
PubChem CID173476660
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol
SMILESC[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@@]2(CO)CC(O)C1CC1
InChIInChI=1S/C23H29FN2O2/c1-22-11-16(13-25)20(26-19-6-4-18(24)5-7-19)10-17(22)8-9-23(22,14-27)12-21(28)15-2-3-15/h4-7,10,13,15,21,27-28H,2-3,8-9,11-12,14,25H2,1H3/b16-13?,26-20+/t21?,22-,23-/m0/s1
InChIKeyRHVOBPZDIZQTQU-RWBASNLLSA-N
XLogP4.01
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol?
The IUPAC name of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol (CID 173476660) is 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol.
What is the SMILES notation for 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol?
The canonical SMILES for 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol is C[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@@]2(CO)CC(O)C1CC1.
What is the InChIKey of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol?
The InChIKey is RHVOBPZDIZQTQU-RWBASNLLSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-22-11-16(13-25)20(26-19-6-4-18(24)5-7-19)10-17(22)8-9-23(22,14-27)12-21(28)15-2-3-15/h4-7,10,13,15,21,27-28H,2-3,8-9,11-12,14,25H2,1H3/b16-13?,26-20+/t21?,22-,23-/m0/s1.
What are the key properties of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol?
2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol has a molecular weight of 384.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclopropylethanol is sourced from PubChem (CID 173476660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).