N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H19N3O3 — CID 94145039

IUPACN-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ncc2c1CCC[C@@H]2NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19N3O3/c1-20-14-4-2-3-13(12(14)10-18-20)19-17(21)11-5-6-15-16(9-11)23-8-7-22-15/h5-6,9-10,13H,2-4,7-8H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyJGBPZRPSGDBZBV-ZDUSSCGKSA-N
MW313.36 g/mol
LogP2.00
Rot. Bonds2

About N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 94145039) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID94145039
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1ncc2c1CCC[C@@H]2NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19N3O3/c1-20-14-4-2-3-13(12(14)10-18-20)19-17(21)11-5-6-15-16(9-11)23-8-7-22-15/h5-6,9-10,13H,2-4,7-8H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyJGBPZRPSGDBZBV-ZDUSSCGKSA-N
XLogP2.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 63979904
1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 71942472
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrrolidine-2-carboxamide
CID 75358107
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 38814292
2,5-dimethyl-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]furan-3-carboxamide
CID 94187673
(2R)-N-[3-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 93252443
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 86923838
5-chloro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)thiophene-2-carboxamide
CID 47166057
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-2-carboxamide
CID 47027925
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 56731507
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 61213666

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 94145039) is N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JGBPZRPSGDBZBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20-14-4-2-3-13(12(14)10-18-20)19-17(21)11-5-6-15-16(9-11)23-8-7-22-15/h5-6,9-10,13H,2-4,7-8H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 94145039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).