cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate

C31H35ClN2O6 — CID 86632729

IUPACcis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@H]1NC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C31H35ClN2O6/c1-4-39-31(36)20-9-5-6-11-23(20)33-28(35)18-27-25-12-8-16-34(25)24-15-14-19(32)17-22(24)29(40-27)21-10-7-13-26(37-2)30(21)38-3/h7-8,10,12-17,20,23,27,29H,4-6,9,11,18H2,1-3H3,(H,33,35)/t20-,23+,27+,29+/m0/s1
InChIKeyAACJMJOUMXAVFO-ZDGQEMPXSA-N
MW567.08 g/mol
LogP5.94
Rot. Bonds8

About cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate

cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 86632729) has the molecular formula C31H35ClN2O6 and a molecular weight of 567.08 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID86632729
Molecular FormulaC31H35ClN2O6
Molecular Weight567.08 g/mol
Exact Mass566.22
IUPAC Namecis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC[C@H]1NC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIInChI=1S/C31H35ClN2O6/c1-4-39-31(36)20-9-5-6-11-23(20)33-28(35)18-27-25-12-8-16-34(25)24-15-14-19(32)17-22(24)29(40-27)21-10-7-13-26(37-2)30(21)38-3/h7-8,10,12-17,20,23,27,29H,4-6,9,11,18H2,1-3H3,(H,33,35)/t20-,23+,27+,29+/m0/s1
InChIKeyAACJMJOUMXAVFO-ZDGQEMPXSA-N
XLogP5.94
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.08
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
CID 68917169
2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 76603203
ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate
CID 68920929
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 76602823
ethyl 2-[1-[4-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-3-hydroxybutanoyl]-3-oxopiperazin-1-ium-1-yl]acetate
CID 87622497
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68922437
1-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]cyclopropane-1-carboxylic acid
CID 68918855
2-[2-amino-2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyliminohydrazinylidene]ethoxy]-2-methylpropanoic acid
CID 143456294
methyl 2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]methoxy]-2-ethylbutanoate
CID 68918815
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]tetrazol-5-yl]-2-methoxyiminoacetic acid
CID 86632707
ethyl 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate
CID 142659463
methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
CID 70033771

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate (CID 86632729) is cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCCC[C@H]1NC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21.
What is the InChIKey of cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is AACJMJOUMXAVFO-ZDGQEMPXSA-N. The full InChI is InChI=1S/C31H35ClN2O6/c1-4-39-31(36)20-9-5-6-11-23(20)33-28(35)18-27-25-12-8-16-34(25)24-15-14-19(32)17-22(24)29(40-27)21-10-7-13-26(37-2)30(21)38-3/h7-8,10,12-17,20,23,27,29H,4-6,9,11,18H2,1-3H3,(H,33,35)/t20-,23+,27+,29+/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 567.08 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-[[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 86632729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).