9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C19H16F2N2O2 — CID 73334922

IUPAC9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2cc(F)c(F)c3cc4n(c23)CCCNC4=O)cc1
InChIInChI=1S/C19H16F2N2O2/c1-25-12-5-3-11(4-6-12)13-9-15(20)17(21)14-10-16-19(24)22-7-2-8-23(16)18(13)14/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)
InChIKeyUHKMUSUUHSTPIK-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.73
Rot. Bonds2

About 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 73334922) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID73334922
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2cc(F)c(F)c3cc4n(c23)CCCNC4=O)cc1
InChIInChI=1S/C19H16F2N2O2/c1-25-12-5-3-11(4-6-12)13-9-15(20)17(21)14-10-16-19(24)22-7-2-8-23(16)18(13)14/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)
InChIKeyUHKMUSUUHSTPIK-UHFFFAOYSA-N
XLogP3.73
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 73334922) is 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is COc1ccc(-c2cc(F)c(F)c3cc4n(c23)CCCNC4=O)cc1.
What is the InChIKey of 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is UHKMUSUUHSTPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-25-12-5-3-11(4-6-12)13-9-15(20)17(21)14-10-16-19(24)22-7-2-8-23(16)18(13)14/h3-6,9-10H,2,7-8H2,1H3,(H,22,24).
What are the key properties of 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 342.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-difluoro-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 73334922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).