9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C20H21FN2O — CID 22720473

IUPAC9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(C)c(-c2ccc3c(c2)cc2n3CCNCC2)cc1F
InChIInChI=1S/C20H21FN2O/c1-13-9-20(24-2)18(21)12-17(13)14-3-4-19-15(10-14)11-16-5-6-22-7-8-23(16)19/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyIELAYXRGIVJYPE-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.91
Rot. Bonds2

About 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720473) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720473
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(C)c(-c2ccc3c(c2)cc2n3CCNCC2)cc1F
InChIInChI=1S/C20H21FN2O/c1-13-9-20(24-2)18(21)12-17(13)14-3-4-19-15(10-14)11-16-5-6-22-7-8-23(16)19/h3-4,9-12,22H,5-8H2,1-2H3
InChIKeyIELAYXRGIVJYPE-UHFFFAOYSA-N
XLogP3.91
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720473) is 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COc1cc(C)c(-c2ccc3c(c2)cc2n3CCNCC2)cc1F.
What is the InChIKey of 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is IELAYXRGIVJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-13-9-20(24-2)18(21)12-17(13)14-3-4-19-15(10-14)11-16-5-6-22-7-8-23(16)19/h3-4,9-12,22H,5-8H2,1-2H3.
What are the key properties of 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 324.40 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).