7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C20H23FN2O — CID 22720632

IUPAC7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(C)c(-c2cccc3c2N2CCNCCC2C3)cc1F
InChIInChI=1S/C20H23FN2O/c1-13-10-19(24-2)18(21)12-17(13)16-5-3-4-14-11-15-6-7-22-8-9-23(15)20(14)16/h3-5,10,12,15,22H,6-9,11H2,1-2H3
InChIKeyLDBOXUSTUSVEHV-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.53
Rot. Bonds2

About 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720632) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720632
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(C)c(-c2cccc3c2N2CCNCCC2C3)cc1F
InChIInChI=1S/C20H23FN2O/c1-13-10-19(24-2)18(21)12-17(13)16-5-3-4-14-11-15-6-7-22-8-9-23(15)20(14)16/h3-5,10,12,15,22H,6-9,11H2,1-2H3
InChIKeyLDBOXUSTUSVEHV-UHFFFAOYSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720632) is 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is COc1cc(C)c(-c2cccc3c2N2CCNCCC2C3)cc1F.
What is the InChIKey of 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is LDBOXUSTUSVEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-13-10-19(24-2)18(21)12-17(13)16-5-3-4-14-11-15-6-7-22-8-9-23(15)20(14)16/h3-5,10,12,15,22H,6-9,11H2,1-2H3.
What are the key properties of 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 326.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).