[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate

C17H17NO4 — CID 7100970

IUPAC[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1c2ccccc2COc2ccc(OC)cc21
InChIInChI=1S/C17H17NO4/c1-18-17(19)22-16-13-6-4-3-5-11(13)10-21-15-8-7-12(20-2)9-14(15)16/h3-9,16H,10H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyCRAVEVSJUUZIIE-INIZCTEOSA-N
MW299.33 g/mol
LogP3.03
Rot. Bonds2

About [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate

[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate (PubChem CID 7100970) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate
PubChem CID7100970
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1c2ccccc2COc2ccc(OC)cc21
InChIInChI=1S/C17H17NO4/c1-18-17(19)22-16-13-6-4-3-5-11(13)10-21-15-8-7-12(20-2)9-14(15)16/h3-9,16H,10H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyCRAVEVSJUUZIIE-INIZCTEOSA-N
XLogP3.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-2H-chromene-3-carboxamide
CID 166186910
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
2-methoxy-6H-benzo[c]chromene
CID 10798586
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)propan-2-one
CID 117202321
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 21162715
2-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethylcarbamic acid
CID 68730092
N-[(11S)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetamide
CID 125463978
methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10338847
N-(2,5-dimethoxyphenyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9260607

Frequently Asked Questions

What is the IUPAC name of [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate?
The IUPAC name of [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate (CID 7100970) is [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate.
What is the SMILES notation for [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate?
The canonical SMILES for [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate is CNC(=O)O[C@H]1c2ccccc2COc2ccc(OC)cc21.
What is the InChIKey of [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate?
The InChIKey is CRAVEVSJUUZIIE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18-17(19)22-16-13-6-4-3-5-11(13)10-21-15-8-7-12(20-2)9-14(15)16/h3-9,16H,10H2,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate?
[(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate has a molecular weight of 299.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl] N-methylcarbamate is sourced from PubChem (CID 7100970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).