(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C20H23ClN2O2 — CID 166920320

IUPAC(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCN1C[C@@H](CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21
InChIInChI=1S/C20H23ClN2O2/c1-23-12-15(6-2-4-14-5-3-7-17(21)10-14)13-25-19-9-8-16(20(22)24)11-18(19)23/h3,5,7-11,15H,2,4,6,12-13H2,1H3,(H2,22,24)/t15-/m1/s1
InChIKeyRWFOUWPHWXXRIX-OAHLLOKOSA-N
MW358.87 g/mol
LogP3.91
Rot. Bonds5

About (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide

(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 166920320) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
PubChem CID166920320
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESCN1C[C@@H](CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21
InChIInChI=1S/C20H23ClN2O2/c1-23-12-15(6-2-4-14-5-3-7-17(21)10-14)13-25-19-9-8-16(20(22)24)11-18(19)23/h3,5,7-11,15H,2,4,6,12-13H2,1H3,(H2,22,24)/t15-/m1/s1
InChIKeyRWFOUWPHWXXRIX-OAHLLOKOSA-N
XLogP3.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740719
3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740585
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364309
3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 163368915
CID 156740576
CID 156740576
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364088
3-(3-chlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]propan-1-one
CID 19883660
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042
2-[2-(3-chlorophenyl)ethyl]oxirane
CID 22123721
3-[(3-chlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 118991788
3-[6-[4-[3-(3-chlorophenyl)propanoyl]morpholin-2-yl]-2-pyridinyl]benzamide
CID 132772804

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 166920320) is (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is CN1C[C@@H](CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21.
What is the InChIKey of (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The InChIKey is RWFOUWPHWXXRIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-23-12-15(6-2-4-14-5-3-7-17(21)10-14)13-25-19-9-8-16(20(22)24)11-18(19)23/h3,5,7-11,15H,2,4,6,12-13H2,1H3,(H2,22,24)/t15-/m1/s1.
What are the key properties of (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 358.87 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 166920320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).