[5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid

C18H26BF2N3O4 — CID 178042795

IUPAC[5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid
SMILES[H]/N=C(\B(O)O)c1cc(F)ccc1NC1CCCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C18H26BF2N3O4/c1-18(2,3)28-17(25)24-8-4-5-15(13(21)10-24)23-14-7-6-11(20)9-12(14)16(22)19(26)27/h6-7,9,13,15,22-23,26-27H,4-5,8,10H2,1-3H3/b22-16-
InChIKeySNWLUVVOZFAQHC-JWGURIENSA-N
MW397.23 g/mol
LogP2.36
Rot. Bonds4

About [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid

[5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid (PubChem CID 178042795) has the molecular formula C18H26BF2N3O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid
PubChem CID178042795
Molecular FormulaC18H26BF2N3O4
Molecular Weight397.23 g/mol
Exact Mass397.20
IUPAC Name[5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid
SMILES[H]/N=C(\B(O)O)c1cc(F)ccc1NC1CCCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C18H26BF2N3O4/c1-18(2,3)28-17(25)24-8-4-5-15(13(21)10-24)23-14-7-6-11(20)9-12(14)16(22)19(26)27/h6-7,9,13,15,22-23,26-27H,4-5,8,10H2,1-3H3/b22-16-
InChIKeySNWLUVVOZFAQHC-JWGURIENSA-N
XLogP2.36
TPSA105.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,5-Tetrahydro-benzo(e)(1,4)diazepine-4-carboxylic acid tert-butyl ester
CID 2771826
5-Amino-2,3,4,5-tetrahydro-benzo(b)azepine-1-carboxylic acid tert-butyl ester
CID 2756551
8-Fluoro-1,2,3,5-tetrahydro-benzo[e][1,4]diazepine-4-carboxylic acid tert-butyl ester
CID 25417641
7-Fluoro-1,2,3,5-tetrahydrobenzo(e)(1,4)diazepine-4-carboxylic acid tert-butyl ester
CID 25417645
tert-Butyl 4-((2-(trifluoromethyl)phenyl)amino)piperidine-1-carboxylate
CID 66591750
Tert-butyl 4-(4-fluoro-2-methylanilino)piperidine-1-carboxylate
CID 70826962
Tert-butyl 7-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 91142320
Tert-butyl 4-((5-fluoro-2-methylphenyl)amino)piperidine-1-carboxylate
CID 103618126
tert-butyl (3S)-3-(5-fluoro-2-methylanilino)pyrrolidine-1-carboxylate
CID 134211506
tert-butyl N-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 142832619
tert-butyl (3R)-7-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 145728520
tert-butyl N-(6-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamate
CID 155190141

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid?
The IUPAC name of [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid (CID 178042795) is [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid is [H]/N=C(\B(O)O)c1cc(F)ccc1NC1CCCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid?
The InChIKey is SNWLUVVOZFAQHC-JWGURIENSA-N. The full InChI is InChI=1S/C18H26BF2N3O4/c1-18(2,3)28-17(25)24-8-4-5-15(13(21)10-24)23-14-7-6-11(20)9-12(14)16(22)19(26)27/h6-7,9,13,15,22-23,26-27H,4-5,8,10H2,1-3H3/b22-16-.
What are the key properties of [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid?
[5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid has a molecular weight of 397.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]benzenecarboximidoyl]boronic acid is sourced from PubChem (CID 178042795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).