3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine

C22H18ClNO2 — CID 10067304

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine
SMILESCOc1ccc(C2=NCc3ccccc3-c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C22H18ClNO2/c1-25-20-10-7-14(11-21(20)26-2)22-19-12-16(23)8-9-18(19)17-6-4-3-5-15(17)13-24-22/h3-12H,13H2,1-2H3
InChIKeyCCJVLCACDKNUKN-UHFFFAOYSA-N
MW363.84 g/mol
LogP5.38
Rot. Bonds3

About 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine

3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine (PubChem CID 10067304) has the molecular formula C22H18ClNO2 and a molecular weight of 363.84 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine
PubChem CID10067304
Molecular FormulaC22H18ClNO2
Molecular Weight363.84 g/mol
Exact Mass363.10
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine
SMILESCOc1ccc(C2=NCc3ccccc3-c3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C22H18ClNO2/c1-25-20-10-7-14(11-21(20)26-2)22-19-12-16(23)8-9-18(19)17-6-4-3-5-15(17)13-24-22/h3-12H,13H2,1-2H3
InChIKeyCCJVLCACDKNUKN-UHFFFAOYSA-N
XLogP5.38
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.84
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine (CID 10067304) is 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine?
The canonical SMILES for 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine is COc1ccc(C2=NCc3ccccc3-c3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine?
The InChIKey is CCJVLCACDKNUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2/c1-25-20-10-7-14(11-21(20)26-2)22-19-12-16(23)8-9-18(19)17-6-4-3-5-15(17)13-24-22/h3-12H,13H2,1-2H3.
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine?
3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine has a molecular weight of 363.84 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine is sourced from PubChem (CID 10067304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).