2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

C24H29ClN2O5 — CID 18686735

IUPAC2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCOc1cccc(C2OC(CC(N)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H29ClN2O5/c1-24(2,3)13-27-17-10-9-14(25)11-16(17)21(32-19(23(27)29)12-20(26)28)15-7-6-8-18(30-4)22(15)31-5/h6-11,19,21H,12-13H2,1-5H3,(H2,26,28)
InChIKeyNXLBVAMJBVNFNS-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.10
Rot. Bonds6

About 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (PubChem CID 18686735) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
PubChem CID18686735
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
SMILESCOc1cccc(C2OC(CC(N)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H29ClN2O5/c1-24(2,3)13-27-17-10-9-14(25)11-16(17)21(32-19(23(27)29)12-20(26)28)15-7-6-8-18(30-4)22(15)31-5/h6-11,19,21H,12-13H2,1-5H3,(H2,26,28)
InChIKeyNXLBVAMJBVNFNS-UHFFFAOYSA-N
XLogP4.10
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Lapaquistat Acetate
CID 9874248
Lapaquistat
CID 9960389
3-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetamido}propanoic acid
CID 11071684
{2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-3-yl]-acetylamino}-acetic acid
CID 11082054
(2R)-2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]aminopropionic acid
CID 10187479
4-[[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic acid
CID 10907858
(2S)-2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]aminopropionic acid
CID 10918648
5-[[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]amino]pentanoic acid
CID 10962885
(3R,5S)-7-chloro-1,2,3,5-tetrahydro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2,3-dimethoxyphenyl)-2-oxo-4,1-benzoxazepine-3-acetic acid
CID 11123636
1-{2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-3-yl]-acetyl}-piperidine-4-carboxylic acid
CID 11124788
1-{3-[{4-Chloro-2-[(2,3-dimethoxyphenyl)hydroxymethyl]phenyl}-(2,2-dimethylpropyl)carbamoyl]propionyl}-piperidine-4-carboxylic acid ethyl ester
CID 53318394
1-{3-[{4-Chloro-2-[(2,3-dimethoxyphenyl)hydroxymethyl]phenyl}-(2,2-dimethylpropyl)carbamoyl]propionyl}-piperidine-4-carboxylic acid
CID 53322371

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The IUPAC name of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (CID 18686735) is 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.
What is the SMILES notation for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The canonical SMILES for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is COc1cccc(C2OC(CC(N)=O)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
The InChIKey is NXLBVAMJBVNFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-24(2,3)13-27-17-10-9-14(25)11-16(17)21(32-19(23(27)29)12-20(26)28)15-7-6-8-18(30-4)22(15)31-5/h6-11,19,21H,12-13H2,1-5H3,(H2,26,28).
What are the key properties of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide has a molecular weight of 460.96 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 18686735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).