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

C28H33FN4O2 — CID 90869183

IUPAC3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C)OC)c1ccccc1
InChIInChI=1S/C28H33FN4O2/c1-28-17-20(18-30)26(31-24-13-11-23(29)12-14-24)16-22(28)10-9-21(28)15-25(19-7-5-4-6-8-19)32-27(34)33(2)35-3/h4-8,11-14,16,18,20-21,25,30H,9-10,15,17H2,1-3H3,(H,32,34)/b30-18+,31-26+
InChIKeyMSDJBDSCMDVBPZ-HPZKLJPZSA-N
MW476.60 g/mol
LogP6.24
Rot. Bonds7

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

3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea (PubChem CID 90869183) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea
PubChem CID90869183
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C)OC)c1ccccc1
InChIInChI=1S/C28H33FN4O2/c1-28-17-20(18-30)26(31-24-13-11-23(29)12-14-24)16-22(28)10-9-21(28)15-25(19-7-5-4-6-8-19)32-27(34)33(2)35-3/h4-8,11-14,16,18,20-21,25,30H,9-10,15,17H2,1-3H3,(H,32,34)/b30-18+,31-26+
InChIKeyMSDJBDSCMDVBPZ-HPZKLJPZSA-N
XLogP6.24
TPSA77.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea (CID 90869183) is 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NC(=O)N(C)OC)c1ccccc1.
What is the InChIKey of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea?
The InChIKey is MSDJBDSCMDVBPZ-HPZKLJPZSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-28-17-20(18-30)26(31-24-13-11-23(29)12-14-24)16-22(28)10-9-21(28)15-25(19-7-5-4-6-8-19)32-27(34)33(2)35-3/h4-8,11-14,16,18,20-21,25,30H,9-10,15,17H2,1-3H3,(H,32,34)/b30-18+,31-26+.
What are the key properties of 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea?
3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea has a molecular weight of 476.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 90869183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).