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

C31H38ClN5O6 — CID 68918815

IUPACmethyl 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
SMILESCCC(CC)(OCC1=NNN(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)N1)C(=O)OC
InChIInChI=1S/C31H38ClN5O6/c1-6-31(7-2,30(38)41-5)42-19-27-33-35-37(34-27)17-15-25-24-11-9-16-36(24)23-14-13-20(32)18-22(23)28(43-25)21-10-8-12-26(39-3)29(21)40-4/h8-14,16,18,25,28,35H,6-7,15,17,19H2,1-5H3,(H,33,34)/t25-,28-/m1/s1
InChIKeyIANCBFZQKXBUJJ-LEAFIULHSA-N
MW612.13 g/mol
LogP5.09
Rot. Bonds12

About 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

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 (PubChem CID 68918815) has the molecular formula C31H38ClN5O6 and a molecular weight of 612.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID68918815
Molecular FormulaC31H38ClN5O6
Molecular Weight612.13 g/mol
Exact Mass611.25
IUPAC Namemethyl 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
SMILESCCC(CC)(OCC1=NNN(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)N1)C(=O)OC
InChIInChI=1S/C31H38ClN5O6/c1-6-31(7-2,30(38)41-5)42-19-27-33-35-37(34-27)17-15-25-24-11-9-16-36(24)23-14-13-20(32)18-22(23)28(43-25)21-10-8-12-26(39-3)29(21)40-4/h8-14,16,18,25,28,35H,6-7,15,17,19H2,1-5H3,(H,33,34)/t25-,28-/m1/s1
InChIKeyIANCBFZQKXBUJJ-LEAFIULHSA-N
XLogP5.09
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 76603203
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 76602823
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68921770
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
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
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
2-[[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid
CID 68919308
2-[[2-[2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]sulfanyl]-2-methylbutanoic acid
CID 68919302
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
3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid
CID 68919952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(OCC1=NNN(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc32)N1)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is IANCBFZQKXBUJJ-LEAFIULHSA-N. The full InChI is InChI=1S/C31H38ClN5O6/c1-6-31(7-2,30(38)41-5)42-19-27-33-35-37(34-27)17-15-25-24-11-9-16-36(24)23-14-13-20(32)18-22(23)28(43-25)21-10-8-12-26(39-3)29(21)40-4/h8-14,16,18,25,28,35H,6-7,15,17,19H2,1-5H3,(H,33,34)/t25-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.13 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).