N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C21H24N4O2 — CID 121339315

IUPACN-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc21
InChIInChI=1S/C21H24N4O2/c1-21(2,19-15-8-4-5-10-17(15)25(3)24-19)23-20(26)16-9-6-7-14-13-22-11-12-27-18(14)16/h4-10,22H,11-13H2,1-3H3,(H,23,26)
InChIKeyKRGAYCPFSCFSOW-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.72
Rot. Bonds3

About N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339315) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339315
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc21
InChIInChI=1S/C21H24N4O2/c1-21(2,19-15-8-4-5-10-17(15)25(3)24-19)23-20(26)16-9-6-7-14-13-22-11-12-27-18(14)16/h4-10,22H,11-13H2,1-3H3,(H,23,26)
InChIKeyKRGAYCPFSCFSOW-UHFFFAOYSA-N
XLogP2.72
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide with MolForge

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Related Compounds

5-benzyl-1-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 137635629
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9867783
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1,3-dimethylindazol-4-yl)oxypropan-1-one
CID 45487316
1-(4-{[7-(1-methyl-1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4 (5H)-yl]carbonyl}phenyl)ethanone
CID 59604658
US10988459, Example 14
CID 124178604
US10183940, Example 23
CID 121339506
N-[(1R)-1-cyclohexylethyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
CID 11958403
3-ethoxy-2-ethyl-N-[(2-methoxyphenyl)methyl]indazole-6-carboxamide
CID 11958433
2H-Indazole-6-carboxamide, 3-ethoxy-2-methyl-N-(4-phenylbutyl)-
CID 11958437
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
CID 11958683
N-benzyl-3-ethoxy-2-(2-methoxyethyl)indazole-6-carboxamide
CID 11958688
3-ethoxy-N-[2-(4-methylphenyl)ethyl]-2-propylindazole-6-carboxamide
CID 11958689

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339315) is N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc21.
What is the InChIKey of N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is KRGAYCPFSCFSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,19-15-8-4-5-10-17(15)25(3)24-19)23-20(26)16-9-6-7-14-13-22-11-12-27-18(14)16/h4-10,22H,11-13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).