(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H16FN3O4 — CID 67237309

IUPAC(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2COc3ccccc3O2)c(F)cc1-c1cn[nH]c1
InChIInChI=1S/C19H16FN3O4/c1-25-17-7-14(13(20)6-12(17)11-8-21-22-9-11)23-19(24)18-10-26-15-4-2-3-5-16(15)27-18/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyOTTSARUEIOTMDI-SFHVURJKSA-N
MW369.35 g/mol
LogP3.00
Rot. Bonds4

About (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 67237309) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID67237309
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2COc3ccccc3O2)c(F)cc1-c1cn[nH]c1
InChIInChI=1S/C19H16FN3O4/c1-25-17-7-14(13(20)6-12(17)11-8-21-22-9-11)23-19(24)18-10-26-15-4-2-3-5-16(15)27-18/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyOTTSARUEIOTMDI-SFHVURJKSA-N
XLogP3.00
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074761
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N-(2-fluoro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64788239
methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
CID 2789120
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
2-amino-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 70797024
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
CID 88978617
CID 88978617
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3162267
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 67237309) is (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(NC(=O)[C@@H]2COc3ccccc3O2)c(F)cc1-c1cn[nH]c1.
What is the InChIKey of (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OTTSARUEIOTMDI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-25-17-7-14(13(20)6-12(17)11-8-21-22-9-11)23-19(24)18-10-26-15-4-2-3-5-16(15)27-18/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-fluoro-5-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 67237309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).