11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol

C25H36N2O3 — CID 143634141

IUPAC11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol
SMILESCN(C)CCCC1(O)c2ccccc2COC2CCC(CC3=NC(C)(C)CO3)=CC21
InChIInChI=1S/C25H36N2O3/c1-24(2)17-30-23(26-24)15-18-10-11-22-21(14-18)25(28,12-7-13-27(3)4)20-9-6-5-8-19(20)16-29-22/h5-6,8-9,14,21-22,28H,7,10-13,15-17H2,1-4H3
InChIKeyLUJLFHVFGJBWKV-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.05
Rot. Bonds6

About 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol

11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol (PubChem CID 143634141) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol.

Molecular Properties

Compound Name11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol
PubChem CID143634141
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol
SMILESCN(C)CCCC1(O)c2ccccc2COC2CCC(CC3=NC(C)(C)CO3)=CC21
InChIInChI=1S/C25H36N2O3/c1-24(2)17-30-23(26-24)15-18-10-11-22-21(14-18)25(28,12-7-13-27(3)4)20-9-6-5-8-19(20)16-29-22/h5-6,8-9,14,21-22,28H,7,10-13,15-17H2,1-4H3
InChIKeyLUJLFHVFGJBWKV-UHFFFAOYSA-N
XLogP4.05
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol 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 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol?
The IUPAC name of 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol (CID 143634141) is 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol.
What is the SMILES notation for 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol?
The canonical SMILES for 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol is CN(C)CCCC1(O)c2ccccc2COC2CCC(CC3=NC(C)(C)CO3)=CC21.
What is the InChIKey of 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol?
The InChIKey is LUJLFHVFGJBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-24(2)17-30-23(26-24)15-18-10-11-22-21(14-18)25(28,12-7-13-27(3)4)20-9-6-5-8-19(20)16-29-22/h5-6,8-9,14,21-22,28H,7,10-13,15-17H2,1-4H3.
What are the key properties of 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol?
11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol has a molecular weight of 412.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propyl]-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-4,4a,6,11a-tetrahydro-3H-benzo[c][1]benzoxepin-11-ol is sourced from PubChem (CID 143634141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).