9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C18H13ClF2N2O — CID 90035894

IUPAC9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C1NCCCn2c1cc1cc(Cl)cc(-c3ccc(F)c(F)c3)c12
InChIInChI=1S/C18H13ClF2N2O/c19-12-6-11-8-16-18(24)22-4-1-5-23(16)17(11)13(9-12)10-2-3-14(20)15(21)7-10/h2-3,6-9H,1,4-5H2,(H,22,24)
InChIKeyBCIPDARFIBFOJJ-UHFFFAOYSA-N
MW346.76 g/mol
LogP4.37
Rot. Bonds1

About 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 90035894) has the molecular formula C18H13ClF2N2O and a molecular weight of 346.76 g/mol. Its IUPAC name is 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID90035894
Molecular FormulaC18H13ClF2N2O
Molecular Weight346.76 g/mol
Exact Mass346.07
IUPAC Name9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESO=C1NCCCn2c1cc1cc(Cl)cc(-c3ccc(F)c(F)c3)c12
InChIInChI=1S/C18H13ClF2N2O/c19-12-6-11-8-16-18(24)22-4-1-5-23(16)17(11)13(9-12)10-2-3-14(20)15(21)7-10/h2-3,6-9H,1,4-5H2,(H,22,24)
InChIKeyBCIPDARFIBFOJJ-UHFFFAOYSA-N
XLogP4.37
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 90035894) is 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is O=C1NCCCn2c1cc1cc(Cl)cc(-c3ccc(F)c(F)c3)c12.
What is the InChIKey of 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is BCIPDARFIBFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O/c19-12-6-11-8-16-18(24)22-4-1-5-23(16)17(11)13(9-12)10-2-3-14(20)15(21)7-10/h2-3,6-9H,1,4-5H2,(H,22,24).
What are the key properties of 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 346.76 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 90035894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).