N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide

C21H25N5O2 — CID 121339145

IUPACN-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide
SMILESCc1cccc2c(C(C)(C)NC(=O)c3cncc4c3OCCNC4)nn(C)c12
InChIInChI=1S/C21H25N5O2/c1-13-6-5-7-15-17(13)26(4)25-19(15)21(2,3)24-20(27)16-12-23-11-14-10-22-8-9-28-18(14)16/h5-7,11-12,22H,8-10H2,1-4H3,(H,24,27)
InChIKeyYMAXCYSAEPRQDW-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.42
Rot. Bonds3

About N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide

N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide (PubChem CID 121339145) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide
PubChem CID121339145
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide
SMILESCc1cccc2c(C(C)(C)NC(=O)c3cncc4c3OCCNC4)nn(C)c12
InChIInChI=1S/C21H25N5O2/c1-13-6-5-7-15-17(13)26(4)25-19(15)21(2,3)24-20(27)16-12-23-11-14-10-22-8-9-28-18(14)16/h5-7,11-12,22H,8-10H2,1-4H3,(H,24,27)
InChIKeyYMAXCYSAEPRQDW-UHFFFAOYSA-N
XLogP2.42
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl(1H-indazol-3-yl)methanone
CID 171553643
US10183940, Example 41
CID 121339157
US10183940, Example 19
CID 121339259
US10183940, Example 20
CID 121339261
US10183940, Example 24
CID 121339501
US10183940, Example 21
CID 121339504
N-((2-methyl-1H-indol-5-yl)methyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789506
N-(2-(2-methyl-1H-indol-1-yl)ethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789498
[6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 110111232
tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate
CID 121339175
tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
CID 121339176
tert-butyl 9-[2-(1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carboxylate
CID 121339178

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
The IUPAC name of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide (CID 121339145) is N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
The canonical SMILES for N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide is Cc1cccc2c(C(C)(C)NC(=O)c3cncc4c3OCCNC4)nn(C)c12.
What is the InChIKey of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
The InChIKey is YMAXCYSAEPRQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-6-5-7-15-17(13)26(4)25-19(15)21(2,3)24-20(27)16-12-23-11-14-10-22-8-9-28-18(14)16/h5-7,11-12,22H,8-10H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
N-[2-(1,7-dimethylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide is sourced from PubChem (CID 121339145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).