methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate

C23H23N3O6 — CID 126645970

IUPACmethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nn(C(=O)OC(C)(C)C)c3ccccc13)C(=O)CO2
InChIInChI=1S/C23H23N3O6/c1-23(2,3)32-22(29)26-17-8-6-5-7-15(17)16(24-26)12-25-18-11-14(21(28)30-4)9-10-19(18)31-13-20(25)27/h5-11H,12-13H2,1-4H3
InChIKeyHNPMAUYMKMSCCX-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.53
Rot. Bonds3

About methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 126645970) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID126645970
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namemethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nn(C(=O)OC(C)(C)C)c3ccccc13)C(=O)CO2
InChIInChI=1S/C23H23N3O6/c1-23(2,3)32-22(29)26-17-8-6-5-7-15(17)16(24-26)12-25-18-11-14(21(28)30-4)9-10-19(18)31-13-20(25)27/h5-11H,12-13H2,1-4H3
InChIKeyHNPMAUYMKMSCCX-UHFFFAOYSA-N
XLogP3.53
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate with MolForge

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Related Compounds

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356474
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
methyl 4-(2-bromophenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 141336423
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
N,N-diethyl-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012378
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 118574105

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate (CID 126645970) is methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1nn(C(=O)OC(C)(C)C)c3ccccc13)C(=O)CO2.
What is the InChIKey of methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is HNPMAUYMKMSCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-23(2,3)32-22(29)26-17-8-6-5-7-15(17)16(24-26)12-25-18-11-14(21(28)30-4)9-10-19(18)31-13-20(25)27/h5-11H,12-13H2,1-4H3.
What are the key properties of methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 126645970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).