methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C29H31NO4 — CID 3072813

IUPACmethyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C29H31NO4/c1-17(2)21-11-8-12-22(18(3)4)27(21)30-28(31)26-23-10-7-6-9-20(23)16-34-25-14-13-19(15-24(25)26)29(32)33-5/h6-15,17-18,26H,16H2,1-5H3,(H,30,31)
InChIKeyCCKPSQMDQXIBOG-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.38
Rot. Bonds5

About methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 3072813) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID3072813
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Namemethyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C29H31NO4/c1-17(2)21-11-8-12-22(18(3)4)27(21)30-28(31)26-23-10-7-6-9-20(23)16-34-25-14-13-19(15-24(25)26)29(32)33-5/h6-15,17-18,26H,16H2,1-5H3,(H,30,31)
InChIKeyCCKPSQMDQXIBOG-UHFFFAOYSA-N
XLogP6.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate 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 methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 3072813) is methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2.
What is the InChIKey of methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is CCKPSQMDQXIBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-17(2)21-11-8-12-22(18(3)4)27(21)30-28(31)26-23-10-7-6-9-20(23)16-34-25-14-13-19(15-24(25)26)29(32)33-5/h6-15,17-18,26H,16H2,1-5H3,(H,30,31).
What are the key properties of methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 3072813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).