[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid

C21H27F2N4O4+ — CID 68742427

IUPAC[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid
SMILESCC(C)(C)[N+]1(CC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)CCC(NC(=O)O)CC1
InChIInChI=1S/C21H26F2N4O4/c1-20(2,3)27(6-4-12(5-7-27)25-19(29)30)11-21(31)10-26-17-15(8-13(22)18(26)28)24-9-14(23)16(17)21/h8-9,12,25,31H,4-7,10-11H2,1-3H3/p+1
InChIKeyCXDRNYZIERCPEW-UHFFFAOYSA-O
MW437.47 g/mol
LogP1.92
Rot. Bonds3

About [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid

[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid (PubChem CID 68742427) has the molecular formula C21H27F2N4O4+ and a molecular weight of 437.47 g/mol. Its IUPAC name is [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid
PubChem CID68742427
Molecular FormulaC21H27F2N4O4+
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid
SMILESCC(C)(C)[N+]1(CC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)CCC(NC(=O)O)CC1
InChIInChI=1S/C21H26F2N4O4/c1-20(2,3)27(6-4-12(5-7-27)25-19(29)30)11-21(31)10-26-17-15(8-13(22)18(26)28)24-9-14(23)16(17)21/h8-9,12,25,31H,4-7,10-11H2,1-3H3/p+1
InChIKeyCXDRNYZIERCPEW-UHFFFAOYSA-O
XLogP1.92
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597585
tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate
CID 86628366
[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid
CID 69279597
(3S)-5-fluoro-3-hydroxy-3-[[4-[(4-oxo-3H-quinazolin-2-yl)methylamino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 135846065
[4-hydroxy-4-(2-methylpyrazol-3-yl)cyclohexyl]carbamic acid
CID 90134467
tert-butyl N-[1-[2-(8-ethyl-7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 86635315
tert-butyl N-[4-[(6-fluoro-4-methyl-3-oxoquinoxalin-5-yl)oxymethyl]cyclohexyl]carbamate
CID 91339553
[1-tert-butyl-8-(5-formyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 87605252
3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23634204
[1-[(5-chloropyridine-2-carbonyl)amino]piperidin-4-yl]carbamic acid
CID 146457795
7-bromo-2-tert-butylimidazo[2,1-f][1,2,4]triazine;cyclopentylcarbamic acid
CID 175026484
[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid
CID 122686449

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid?
The IUPAC name of [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid (CID 68742427) is [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid?
The canonical SMILES for [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid is CC(C)(C)[N+]1(CC2(O)Cn3c(=O)c(F)cc4ncc(F)c2c43)CCC(NC(=O)O)CC1.
What is the InChIKey of [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid?
The InChIKey is CXDRNYZIERCPEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26F2N4O4/c1-20(2,3)27(6-4-12(5-7-27)25-19(29)30)11-21(31)10-26-17-15(8-13(22)18(26)28)24-9-14(23)16(17)21/h8-9,12,25,31H,4-7,10-11H2,1-3H3/p+1.
What are the key properties of [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid?
[1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid has a molecular weight of 437.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-1-[(5,10-difluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-1-ium-4-yl]carbamic acid is sourced from PubChem (CID 68742427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).