2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C22H29ClN2O4 — CID 92583857

IUPAC2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C22H29ClN2O4/c1-15-4-2-3-5-18(15)24-20(26)13-25-14-22(8-10-28-11-9-22)29-19-7-6-16(23)12-17(19)21(25)27/h6-7,12,15,18H,2-5,8-11,13-14H2,1H3,(H,24,26)/t15-,18+/m0/s1
InChIKeyYIJLTFNTMUWTKW-MAUKXSAKSA-N
MW420.94 g/mol
LogP3.42
Rot. Bonds3

About 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 92583857) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID92583857
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C22H29ClN2O4/c1-15-4-2-3-5-18(15)24-20(26)13-25-14-22(8-10-28-11-9-22)29-19-7-6-16(23)12-17(19)21(25)27/h6-7,12,15,18H,2-5,8-11,13-14H2,1H3,(H,24,26)/t15-,18+/m0/s1
InChIKeyYIJLTFNTMUWTKW-MAUKXSAKSA-N
XLogP3.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide
CID 92548714
4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one
CID 110213362
7-chloro-4-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]spiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one;hydrochloride
CID 171669137
2-(7-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 92559811
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7030511
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
N-(4-chlorophenyl)-4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]piperazine-1-carboxamide
CID 75375800
2-(8-methoxy-1'-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-N-(oxan-3-yl)acetamide
CID 110213315
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9167461
7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
CID 73440590
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8591406
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 8986591

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 92583857) is 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@H]1NC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is YIJLTFNTMUWTKW-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-15-4-2-3-5-18(15)24-20(26)13-25-14-22(8-10-28-11-9-22)29-19-7-6-16(23)12-17(19)21(25)27/h6-7,12,15,18H,2-5,8-11,13-14H2,1H3,(H,24,26)/t15-,18+/m0/s1.
What are the key properties of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 420.94 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 92583857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).