[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid

C16H22Cl2N2O3 — CID 66974987

IUPAC[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid
SMILESCC(C)N(C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H22Cl2N2O3/c1-10(2)20(16(21)22)9-12-8-19-5-6-23-15(12)11-3-4-13(17)14(18)7-11/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyRYSWHOWMCSAADN-WFASDCNBSA-N
MW361.27 g/mol
LogP3.66
Rot. Bonds4

About [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid

[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid (PubChem CID 66974987) has the molecular formula C16H22Cl2N2O3 and a molecular weight of 361.27 g/mol. Its IUPAC name is [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid
PubChem CID66974987
Molecular FormulaC16H22Cl2N2O3
Molecular Weight361.27 g/mol
Exact Mass360.10
IUPAC Name[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid
SMILESCC(C)N(C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H22Cl2N2O3/c1-10(2)20(16(21)22)9-12-8-19-5-6-23-15(12)11-3-4-13(17)14(18)7-11/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyRYSWHOWMCSAADN-WFASDCNBSA-N
XLogP3.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid 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

[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
CID 66978414
7-(3,4-dichlorophenyl)-6-(phenoxymethyl)-1,4-oxazepane
CID 67123313
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-N-(2-hydroxyethyl)-2-pyrrolidin-1-ylacetamide;dihydrochloride
CID 66975089
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
(6R,7R)-7-(3,4-dichlorophenyl)-6-(1,3-thiazol-2-ylmethyl)-1,4-oxazepane
CID 67123388
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
CID 66975790

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid?
The IUPAC name of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid (CID 66974987) is [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid.
What is the SMILES notation for [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid?
The canonical SMILES for [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid is CC(C)N(C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid?
The InChIKey is RYSWHOWMCSAADN-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3/c1-10(2)20(16(21)22)9-12-8-19-5-6-23-15(12)11-3-4-13(17)14(18)7-11/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3,(H,21,22)/t12-,15-/m0/s1.
What are the key properties of [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid?
[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid has a molecular weight of 361.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl-propan-2-ylcarbamic acid is sourced from PubChem (CID 66974987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).