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

C20H21FN2O2 — CID 22720285

IUPAC7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(F)c(-c2cccc3cc4n(c23)CCNCC4)c(OC)c1
InChIInChI=1S/C20H21FN2O2/c1-24-15-11-17(21)19(18(12-15)25-2)16-5-3-4-13-10-14-6-7-22-8-9-23(14)20(13)16/h3-5,10-12,22H,6-9H2,1-2H3
InChIKeyHYWDFRNUEZJHBL-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.61
Rot. Bonds3

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

7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720285) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720285
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(F)c(-c2cccc3cc4n(c23)CCNCC4)c(OC)c1
InChIInChI=1S/C20H21FN2O2/c1-24-15-11-17(21)19(18(12-15)25-2)16-5-3-4-13-10-14-6-7-22-8-9-23(14)20(13)16/h3-5,10-12,22H,6-9H2,1-2H3
InChIKeyHYWDFRNUEZJHBL-UHFFFAOYSA-N
XLogP3.61
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720285) is 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COc1cc(F)c(-c2cccc3cc4n(c23)CCNCC4)c(OC)c1.
What is the InChIKey of 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is HYWDFRNUEZJHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-24-15-11-17(21)19(18(12-15)25-2)16-5-3-4-13-10-14-6-7-22-8-9-23(14)20(13)16/h3-5,10-12,22H,6-9H2,1-2H3.
What are the key properties of 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 340.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4,6-dimethoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).