N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C22H24N4O2 — CID 129104726

IUPACN-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1onc2c1CCCC2
InChIInChI=1S/C22H24N4O2/c1-14-7-2-5-11-19(14)26-20-12-6-10-17(16(20)13-23-26)24-22(27)21-15-8-3-4-9-18(15)25-28-21/h2,5,7,11,13,17H,3-4,6,8-10,12H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyNFPIDIDBNBMILG-QGZVFWFLSA-N
MW376.46 g/mol
LogP3.85
Rot. Bonds3

About N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 129104726) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID129104726
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESCc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1onc2c1CCCC2
InChIInChI=1S/C22H24N4O2/c1-14-7-2-5-11-19(14)26-20-12-6-10-17(16(20)13-23-26)24-22(27)21-15-8-3-4-9-18(15)25-28-21/h2,5,7,11,13,17H,3-4,6,8-10,12H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyNFPIDIDBNBMILG-QGZVFWFLSA-N
XLogP3.85
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 129104726) is N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1onc2c1CCCC2.
What is the InChIKey of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is NFPIDIDBNBMILG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14-7-2-5-11-19(14)26-20-12-6-10-17(16(20)13-23-26)24-22(27)21-15-8-3-4-9-18(15)25-28-21/h2,5,7,11,13,17H,3-4,6,8-10,12H2,1H3,(H,24,27)/t17-/m1/s1.
What are the key properties of N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(2-methylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 129104726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).