1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

C20H17Cl2NO3 — CID 143456042

IUPAC1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc(C2OCc3ccc(Cl)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C20H17Cl2NO3/c1-24-17-5-3-4-14(20(17)25-2)19-15-10-12(21)6-8-16(15)23-13(11-26-19)7-9-18(23)22/h3-10,19H,11H2,1-2H3
InChIKeyDVFCYILBLZSNSW-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.42
Rot. Bonds3

About 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 143456042) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID143456042
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCOc1cccc(C2OCc3ccc(Cl)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C20H17Cl2NO3/c1-24-17-5-3-4-14(20(17)25-2)19-15-10-12(21)6-8-16(15)23-13(11-26-19)7-9-18(23)22/h3-10,19H,11H2,1-2H3
InChIKeyDVFCYILBLZSNSW-UHFFFAOYSA-N
XLogP5.42
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine with MolForge

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Related Compounds

(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 71084502
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
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
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477
7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 59025478
2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol
CID 90790895
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
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetonitrile
CID 57283688
4-(2-azidoethyl)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 76602823
2-[(4S,6R)-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 methanesulfonate
CID 87624656
(4R,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-4-carboxylic acid
CID 68919037

Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (CID 143456042) is 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is COc1cccc(C2OCc3ccc(Cl)n3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is DVFCYILBLZSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-24-17-5-3-4-14(20(17)25-2)19-15-10-12(21)6-8-16(15)23-13(11-26-19)7-9-18(23)22/h3-10,19H,11H2,1-2H3.
What are the key properties of 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 390.27 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143456042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).