7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C19H18Cl2N2O — CID 22720865

IUPAC7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(Cl)c(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O/c1-24-14-10-16(20)18(17(21)11-14)15-4-2-3-12-9-13-5-6-22-7-8-23(13)19(12)15/h2-4,9-11,22H,5-8H2,1H3
InChIKeyNSYGYSSHTLYNKH-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.77
Rot. Bonds2

About 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720865) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720865
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(Cl)c(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O/c1-24-14-10-16(20)18(17(21)11-14)15-4-2-3-12-9-13-5-6-22-7-8-23(13)19(12)15/h2-4,9-11,22H,5-8H2,1H3
InChIKeyNSYGYSSHTLYNKH-UHFFFAOYSA-N
XLogP4.77
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720865) is 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COc1cc(Cl)c(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1.
What is the InChIKey of 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is NSYGYSSHTLYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-24-14-10-16(20)18(17(21)11-14)15-4-2-3-12-9-13-5-6-22-7-8-23(13)19(12)15/h2-4,9-11,22H,5-8H2,1H3.
What are the key properties of 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 361.27 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).