(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H18FN3O3 — CID 52506735

IUPAC(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1F
InChIInChI=1S/C20H18FN3O3/c1-13-22-8-9-24(13)16-7-6-14(10-15(16)21)11-23-20(25)19-12-26-17-4-2-3-5-18(17)27-19/h2-10,19H,11-12H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyXBFGIHZDMPLIQB-IBGZPJMESA-N
MW367.38 g/mol
LogP2.78
Rot. Bonds4

About (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52506735) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52506735
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1F
InChIInChI=1S/C20H18FN3O3/c1-13-22-8-9-24(13)16-7-6-14(10-15(16)21)11-23-20(25)19-12-26-17-4-2-3-5-18(17)27-19/h2-10,19H,11-12H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyXBFGIHZDMPLIQB-IBGZPJMESA-N
XLogP2.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30379318
(1R,2S,3S,4R)-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473537
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43282179
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 47768178
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
N-[[3-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47087961
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 52822946

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52506735) is (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nccn1-c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1F.
What is the InChIKey of (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XBFGIHZDMPLIQB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-13-22-8-9-24(13)16-7-6-14(10-15(16)21)11-23-20(25)19-12-26-17-4-2-3-5-18(17)27-19/h2-10,19H,11-12H2,1H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52506735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).