tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C26H29ClN4O4 — CID 142429031

IUPACtert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCCN4C(=O)OC(C)(C)C)c2)c(C)c1Cl
InChIInChI=1S/C26H29ClN4O4/c1-16-23(27)17(2)31(28-16)20-9-7-8-18(14-20)24(32)29(6)19-10-11-21-22(15-19)34-13-12-30(21)25(33)35-26(3,4)5/h7-11,14-15H,12-13H2,1-6H3
InChIKeyMIEBLTCYVVVGDF-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.55
Rot. Bonds3

About tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 142429031) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID142429031
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Nametert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCCN4C(=O)OC(C)(C)C)c2)c(C)c1Cl
InChIInChI=1S/C26H29ClN4O4/c1-16-23(27)17(2)31(28-16)20-9-7-8-18(14-20)24(32)29(6)19-10-11-21-22(15-19)34-13-12-30(21)25(33)35-26(3,4)5/h7-11,14-15H,12-13H2,1-6H3
InChIKeyMIEBLTCYVVVGDF-UHFFFAOYSA-N
XLogP5.55
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-benzyl-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
CID 1431818
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
CID 135330905
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetate
CID 135330919
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide
CID 135331475
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-4-ium-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetate
CID 135331556
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide
CID 156902275
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
CID 156902301
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 156902353
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 171932912
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 171932914
(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
CID 1431988
(2R)-4-[(2-chloro-6-fluorophenyl)methyl]-6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-1,4-benzoxazin-3-one
CID 1431989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 142429031) is tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3)OCCN4C(=O)OC(C)(C)C)c2)c(C)c1Cl.
What is the InChIKey of tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is MIEBLTCYVVVGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-16-23(27)17(2)31(28-16)20-9-7-8-18(14-20)24(32)29(6)19-10-11-21-22(15-19)34-13-12-30(21)25(33)35-26(3,4)5/h7-11,14-15H,12-13H2,1-6H3.
What are the key properties of tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 497.00 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 142429031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).