4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C35H44FNO3 — CID 123575962

IUPAC4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESC=C1C(CC(C)C2CCCC(C3=C(C)CCOc4cc(F)ccc43)CC2)C1Cn1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C35H44FNO3/c1-19-13-14-40-30-17-26(36)11-12-27(30)31(19)23-6-4-5-22(7-8-23)20(2)15-28-21(3)29(28)18-37-34(38)32-24-9-10-25(16-24)33(32)35(37)39/h11-12,17,20,22-25,28-29,38-39H,3-10,13-16,18H2,1-2H3
InChIKeyDREMISBHHSEPSD-UHFFFAOYSA-N
MW545.74 g/mol
LogP8.68
Rot. Bonds6

About 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123575962) has the molecular formula C35H44FNO3 and a molecular weight of 545.74 g/mol. Its IUPAC name is 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123575962
Molecular FormulaC35H44FNO3
Molecular Weight545.74 g/mol
Exact Mass545.33
IUPAC Name4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESC=C1C(CC(C)C2CCCC(C3=C(C)CCOc4cc(F)ccc43)CC2)C1Cn1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C35H44FNO3/c1-19-13-14-40-30-17-26(36)11-12-27(30)31(19)23-6-4-5-22(7-8-23)20(2)15-28-21(3)29(28)18-37-34(38)32-24-9-10-25(16-24)33(32)35(37)39/h11-12,17,20,22-25,28-29,38-39H,3-10,13-16,18H2,1-2H3
InChIKeyDREMISBHHSEPSD-UHFFFAOYSA-N
XLogP8.68
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123575962) is 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is C=C1C(CC(C)C2CCCC(C3=C(C)CCOc4cc(F)ccc43)CC2)C1Cn1c(O)c2c(c1O)C1CCC2C1.
What is the InChIKey of 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is DREMISBHHSEPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FNO3/c1-19-13-14-40-30-17-26(36)11-12-27(30)31(19)23-6-4-5-22(7-8-23)20(2)15-28-21(3)29(28)18-37-34(38)32-24-9-10-25(16-24)33(32)35(37)39/h11-12,17,20,22-25,28-29,38-39H,3-10,13-16,18H2,1-2H3.
What are the key properties of 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 545.74 g/mol, XLogP of 8.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[4-(8-fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123575962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).