N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide

C32H39FN4O2 — CID 90738722

IUPACN-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N1CC(C)OC(C)C1)c1ccccc1
InChIInChI=1S/C32H39FN4O2/c1-21-19-37(20-22(2)39-21)31(38)36-29(23-7-5-4-6-8-23)15-25-9-10-26-16-30(24(18-34)17-32(25,26)3)35-28-13-11-27(33)12-14-28/h4-8,11-14,16,18,21-22,24-25,29,34H,9-10,15,17,19-20H2,1-3H3,(H,36,38)/b34-18+,35-30+
InChIKeyMCHIMYMQAKETKO-HWOOXGJLSA-N
MW530.69 g/mol
LogP6.86
Rot. Bonds6

About N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide

N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 90738722) has the molecular formula C32H39FN4O2 and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID90738722
Molecular FormulaC32H39FN4O2
Molecular Weight530.69 g/mol
Exact Mass530.31
IUPAC NameN-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N1CC(C)OC(C)C1)c1ccccc1
InChIInChI=1S/C32H39FN4O2/c1-21-19-37(20-22(2)39-21)31(38)36-29(23-7-5-4-6-8-23)15-25-9-10-26-16-30(24(18-34)17-32(25,26)3)35-28-13-11-27(33)12-14-28/h4-8,11-14,16,18,21-22,24-25,29,34H,9-10,15,17,19-20H2,1-3H3,(H,36,38)/b34-18+,35-30+
InChIKeyMCHIMYMQAKETKO-HWOOXGJLSA-N
XLogP6.86
TPSA77.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.86
H-Bond Donors ≤ 52
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 N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide (CID 90738722) is N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N1CC(C)OC(C)C1)c1ccccc1.
What is the InChIKey of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is MCHIMYMQAKETKO-HWOOXGJLSA-N. The full InChI is InChI=1S/C32H39FN4O2/c1-21-19-37(20-22(2)39-21)31(38)36-29(23-7-5-4-6-8-23)15-25-9-10-26-16-30(24(18-34)17-32(25,26)3)35-28-13-11-27(33)12-14-28/h4-8,11-14,16,18,21-22,24-25,29,34H,9-10,15,17,19-20H2,1-3H3,(H,36,38)/b34-18+,35-30+.
What are the key properties of N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 90738722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).