7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C18H13FN4O — CID 90035929

IUPAC7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(F)nc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C18H13FN4O/c19-16-3-2-12(10-22-16)14-7-11(9-20)6-13-8-15-18(24)21-4-1-5-23(15)17(13)14/h2-3,6-8,10H,1,4-5H2,(H,21,24)
InChIKeyKLCFAZGFUDBGPE-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.85
Rot. Bonds1

About 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90035929) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90035929
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(F)nc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C18H13FN4O/c19-16-3-2-12(10-22-16)14-7-11(9-20)6-13-8-15-18(24)21-4-1-5-23(15)17(13)14/h2-3,6-8,10H,1,4-5H2,(H,21,24)
InChIKeyKLCFAZGFUDBGPE-UHFFFAOYSA-N
XLogP2.85
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90035929) is 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccc(F)nc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is KLCFAZGFUDBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-16-3-2-12(10-22-16)14-7-11(9-20)6-13-8-15-18(24)21-4-1-5-23(15)17(13)14/h2-3,6-8,10H,1,4-5H2,(H,21,24).
What are the key properties of 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 320.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90035929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).