3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile

C17H12FN3O — CID 170280646

IUPAC3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
SMILESN#Cc1ccc2c(c1)COc1cc(C[C@H](N)C#N)c(F)cc1-2
InChIInChI=1S/C17H12FN3O/c18-16-6-15-14-2-1-10(7-19)3-12(14)9-22-17(15)5-11(16)4-13(21)8-20/h1-3,5-6,13H,4,9,21H2/t13-/m0/s1
InChIKeyDHCACRKVPDIKJS-ZDUSSCGKSA-N
MW293.30 g/mol
LogP2.65
Rot. Bonds2

About 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile

3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile (PubChem CID 170280646) has the molecular formula C17H12FN3O and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
PubChem CID170280646
Molecular FormulaC17H12FN3O
Molecular Weight293.30 g/mol
Exact Mass293.10
IUPAC Name3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
SMILESN#Cc1ccc2c(c1)COc1cc(C[C@H](N)C#N)c(F)cc1-2
InChIInChI=1S/C17H12FN3O/c18-16-6-15-14-2-1-10(7-19)3-12(14)9-22-17(15)5-11(16)4-13(21)8-20/h1-3,5-6,13H,4,9,21H2/t13-/m0/s1
InChIKeyDHCACRKVPDIKJS-ZDUSSCGKSA-N
XLogP2.65
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-2-cyanoethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 171048895
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 170281549
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169221274
3-(hydroxymethyl)-6H-benzo[c]chromene-8-carbonitrile
CID 167103423
tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 170281576
1-oxo-3H-2-benzofuran-5-carbonitrile
CID 821218
N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
CID 170283527
(2-fluoro-8-methylsulfonyl-6H-benzo[c]chromen-3-yl)methanol
CID 171048888
2-[(1S)-1-cyano-2-[2,8-difluoro-9-(oxetan-3-yl)-6H-benzo[c]chromen-3-yl]ethyl]-1,4-oxazepane-2-carboxamide
CID 171048837
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile?
The IUPAC name of 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile (CID 170280646) is 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile.
What is the SMILES notation for 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile?
The canonical SMILES for 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile is N#Cc1ccc2c(c1)COc1cc(C[C@H](N)C#N)c(F)cc1-2.
What is the InChIKey of 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile?
The InChIKey is DHCACRKVPDIKJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H12FN3O/c18-16-6-15-14-2-1-10(7-19)3-12(14)9-22-17(15)5-11(16)4-13(21)8-20/h1-3,5-6,13H,4,9,21H2/t13-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile?
3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile has a molecular weight of 293.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 170280646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).