1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile

C16H20FN3O — CID 123785820

IUPAC1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESN#Cc1c(F)ccc2c1CCOC2CN1CCCNCC1
InChIInChI=1S/C16H20FN3O/c17-15-3-2-13-12(14(15)10-18)4-9-21-16(13)11-20-7-1-5-19-6-8-20/h2-3,16,19H,1,4-9,11H2
InChIKeyBRYGPUNPWRHBJP-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.61
Rot. Bonds2

About 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile

1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile (PubChem CID 123785820) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile
PubChem CID123785820
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESN#Cc1c(F)ccc2c1CCOC2CN1CCCNCC1
InChIInChI=1S/C16H20FN3O/c17-15-3-2-13-12(14(15)10-18)4-9-21-16(13)11-20-7-1-5-19-6-8-20/h2-3,16,19H,1,4-9,11H2
InChIKeyBRYGPUNPWRHBJP-UHFFFAOYSA-N
XLogP1.61
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-5-fluoro-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 124560327
1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)piperidine
CID 53238279
(1S)-5-fluoro-1-formyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 129390000
2,3-difluoro-6-piperidin-4-ylbenzonitrile
CID 177334116
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole
CID 43168675
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,4-diazepane
CID 63772764
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)morpholine
CID 53238051
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile (CID 123785820) is 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile is N#Cc1c(F)ccc2c1CCOC2CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
The InChIKey is BRYGPUNPWRHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c17-15-3-2-13-12(14(15)10-18)4-9-21-16(13)11-20-7-1-5-19-6-8-20/h2-3,16,19H,1,4-9,11H2.
What are the key properties of 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile has a molecular weight of 289.35 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-ylmethyl)-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile is sourced from PubChem (CID 123785820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).