6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

C18H24ClN3O5 — CID 22557211

IUPAC6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3c2OCCN3C(=O)O)CC1
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(25)21-6-4-20(5-7-21)13-10-12(19)11-14-15(13)26-9-8-22(14)16(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)
InChIKeyVQYWDEKLJZNQQI-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.27
Rot. Bonds1

About 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 22557211) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
PubChem CID22557211
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3c2OCCN3C(=O)O)CC1
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(25)21-6-4-20(5-7-21)13-10-12(19)11-14-15(13)26-9-8-22(14)16(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)
InChIKeyVQYWDEKLJZNQQI-UHFFFAOYSA-N
XLogP3.27
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexatrienylmethyl 8-bromo-6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 159754761
tert-butyl 4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69059696
tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69056221
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 118064922
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]piperazine-1-carboxylate
CID 58346017

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The IUPAC name of 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 22557211) is 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The canonical SMILES for 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc3c2OCCN3C(=O)O)CC1.
What is the InChIKey of 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
The InChIKey is VQYWDEKLJZNQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-18(2,3)27-17(25)21-6-4-20(5-7-21)13-10-12(19)11-14-15(13)26-9-8-22(14)16(23)24/h10-11H,4-9H2,1-3H3,(H,23,24).
What are the key properties of 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 22557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).