8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

C20H20ClNO2 — CID 143456300

IUPAC8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCOC1C(C)=CC=CC1C1OCc2cccn2-c2ccc(Cl)cc21
InChIInChI=1S/C20H20ClNO2/c1-13-5-3-7-16(19(13)23-2)20-17-11-14(21)8-9-18(17)22-10-4-6-15(22)12-24-20/h3-11,16,19-20H,12H2,1-2H3
InChIKeyPEJYZUSYKOMCTG-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.85
Rot. Bonds2

About 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 143456300) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID143456300
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESCOC1C(C)=CC=CC1C1OCc2cccn2-c2ccc(Cl)cc21
InChIInChI=1S/C20H20ClNO2/c1-13-5-3-7-16(19(13)23-2)20-17-11-14(21)8-9-18(17)22-10-4-6-15(22)12-24-20/h3-11,16,19-20H,12H2,1-2H3
InChIKeyPEJYZUSYKOMCTG-UHFFFAOYSA-N
XLogP4.85
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (CID 143456300) is 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is COC1C(C)=CC=CC1C1OCc2cccn2-c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is PEJYZUSYKOMCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-13-5-3-7-16(19(13)23-2)20-17-11-14(21)8-9-18(17)22-10-4-6-15(22)12-24-20/h3-11,16,19-20H,12H2,1-2H3.
What are the key properties of 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 341.84 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(6-methoxy-5-methylcyclohexa-2,4-dien-1-yl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 143456300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).