2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane

C31H43ClN4O6 — CID 143456218

IUPAC2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane
SMILESCCN(N)/C(=C\N)COC(C)(C)C=O.COC.COc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C20H18ClNO3.C9H19N3O2.C2H6O/c1-23-18-7-3-6-15(20(18)24-2)19-16-11-13(21)8-9-17(16)22-10-4-5-14(22)12-25-19;1-4-12(11)8(5-10)6-14-9(2,3)7-13;1-3-2/h3-11,19H,12H2,1-2H3;5,7H,4,6,10-11H2,1-3H3;1-2H3/b;8-5-;
InChIKeyMCCYUNSFNSIZLC-QBBOVCHSSA-N
MW603.16 g/mol
LogP5.01
Rot. Bonds9

About 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane

2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane (PubChem CID 143456218) has the molecular formula C31H43ClN4O6 and a molecular weight of 603.16 g/mol. Its IUPAC name is 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane.

Molecular Properties

Compound Name2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane
PubChem CID143456218
Molecular FormulaC31H43ClN4O6
Molecular Weight603.16 g/mol
Exact Mass602.29
IUPAC Name2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane
SMILESCCN(N)/C(=C\N)COC(C)(C)C=O.COC.COc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C20H18ClNO3.C9H19N3O2.C2H6O/c1-23-18-7-3-6-15(20(18)24-2)19-16-11-13(21)8-9-17(16)22-10-4-5-14(22)12-25-19;1-4-12(11)8(5-10)6-14-9(2,3)7-13;1-3-2/h3-11,19H,12H2,1-2H3;5,7H,4,6,10-11H2,1-3H3;1-2H3/b;8-5-;
InChIKeyMCCYUNSFNSIZLC-QBBOVCHSSA-N
XLogP5.01
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
CID 143456248
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one
CID 143456308
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
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
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
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-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
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-[(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
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 76602823

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane?
The IUPAC name of 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane (CID 143456218) is 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane.
What is the SMILES notation for 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane?
The canonical SMILES for 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane is CCN(N)/C(=C\N)COC(C)(C)C=O.COC.COc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane?
The InChIKey is MCCYUNSFNSIZLC-QBBOVCHSSA-N. The full InChI is InChI=1S/C20H18ClNO3.C9H19N3O2.C2H6O/c1-23-18-7-3-6-15(20(18)24-2)19-16-11-13(21)8-9-17(16)22-10-4-5-14(22)12-25-19;1-4-12(11)8(5-10)6-14-9(2,3)7-13;1-3-2/h3-11,19H,12H2,1-2H3;5,7H,4,6,10-11H2,1-3H3;1-2H3/b;8-5-;.
What are the key properties of 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane?
2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane has a molecular weight of 603.16 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane is sourced from PubChem (CID 143456218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).