CID 123839830

C19H17BFNO3 — CID 123839830

IUPAC—
SMILES[B]c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OCC)c1
InChIInChI=1S/C19H17BFNO3/c1-2-24-19(23)18-13-6-10-7-16(22-8-14(10)17(13)18)25-9-11-5-12(20)3-4-15(11)21/h3-5,7-8,13,17-18H,2,6,9H2,1H3/t13-,17-,18+/m1/s1
InChIKeyNBKHJKNYGDDJTC-XWIAVFTESA-N
MW337.16 g/mol
LogP2.04
Rot. Bonds5

About CID 123839830

CID 123839830 (PubChem CID 123839830) has the molecular formula C19H17BFNO3 and a molecular weight of 337.16 g/mol.

Molecular Properties

Compound NameCID 123839830
PubChem CID123839830
Molecular FormulaC19H17BFNO3
Molecular Weight337.16 g/mol
Exact Mass337.13
IUPAC Name—
SMILES[B]c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OCC)c1
InChIInChI=1S/C19H17BFNO3/c1-2-24-19(23)18-13-6-10-7-16(22-8-14(10)17(13)18)25-9-11-5-12(20)3-4-15(11)21/h3-5,7-8,13,17-18H,2,6,9H2,1H3/t13-,17-,18+/m1/s1
InChIKeyNBKHJKNYGDDJTC-XWIAVFTESA-N
XLogP2.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
ethyl (2S,3S,4R)-8-[[6-fluoro-1,1-dimethyl-3-(2-methylphenyl)-2,3-dihydroinden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 126705211
ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123327933
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118526450
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524853
(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705235
5-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-2-ol;(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 159018805
tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123210837
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
ethyl (1S,1aS,6aR)-4-[(3-bromo-2,6-difluorophenyl)methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 118182821

Frequently Asked Questions

What is the IUPAC name of CID 123839830?
The IUPAC name of CID 123839830 (CID 123839830) is not available.
What is the SMILES notation for CID 123839830?
The canonical SMILES for CID 123839830 is [B]c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OCC)c1.
What is the InChIKey of CID 123839830?
The InChIKey is NBKHJKNYGDDJTC-XWIAVFTESA-N. The full InChI is InChI=1S/C19H17BFNO3/c1-2-24-19(23)18-13-6-10-7-16(22-8-14(10)17(13)18)25-9-11-5-12(20)3-4-15(11)21/h3-5,7-8,13,17-18H,2,6,9H2,1H3/t13-,17-,18+/m1/s1.
What are the key properties of CID 123839830?
CID 123839830 has a molecular weight of 337.16 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123839830 is sourced from PubChem (CID 123839830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).