N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C22H26N4O2 — CID 121339169

IUPACN-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccc2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)nn(C)c12
InChIInChI=1S/C22H26N4O2/c1-14-7-5-9-16-18(14)26(4)25-20(16)22(2,3)24-21(27)17-10-6-8-15-13-23-11-12-28-19(15)17/h5-10,23H,11-13H2,1-4H3,(H,24,27)
InChIKeyCKBCJRPFNWTKGB-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.03
Rot. Bonds3

About N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339169) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339169
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccc2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)nn(C)c12
InChIInChI=1S/C22H26N4O2/c1-14-7-5-9-16-18(14)26(4)25-20(16)22(2,3)24-21(27)17-10-6-8-15-13-23-11-12-28-19(15)17/h5-10,23H,11-13H2,1-4H3,(H,24,27)
InChIKeyCKBCJRPFNWTKGB-UHFFFAOYSA-N
XLogP3.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,7-dimethylindazol-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
US10183940, Example 23
CID 121339506
3-ethoxy-2-ethyl-N-[(2-methoxyphenyl)methyl]indazole-6-carboxamide
CID 11958433
N-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxy-6-indazolecarboxamide
CID 11958830
US10183940, Example 39
CID 121339159
US10183940, Example 25
CID 121339388
US10183940, Example 22
CID 121339503
US10183940, Example 33
CID 121339156
2-butyl-3-ethoxy-N-[(2-methoxyphenyl)methyl]indazole-6-carboxamide
CID 11958417
3-ethoxy-N-[(2-methoxyphenyl)methyl]-2-propylindazole-6-carboxamide
CID 11958698
(2R)-9-(1,3-dimethylindazol-5-
CID 121278058
US10183940, Example 41
CID 121339157

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339169) is N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cc1cccc2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)nn(C)c12.
What is the InChIKey of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is CKBCJRPFNWTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-7-5-9-16-18(14)26(4)25-20(16)22(2,3)24-21(27)17-10-6-8-15-13-23-11-12-28-19(15)17/h5-10,23H,11-13H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).