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

C21H24N4O2 — CID 121339156

IUPACN-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccc2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)[nH]nc12
InChIInChI=1S/C21H24N4O2/c1-13-6-4-8-15-17(13)24-25-19(15)21(2,3)23-20(26)16-9-5-7-14-12-22-10-11-27-18(14)16/h4-9,22H,10-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyRMOIUIWYJUZFJM-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.02
Rot. Bonds3

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

N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339156) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339156
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccc2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)[nH]nc12
InChIInChI=1S/C21H24N4O2/c1-13-6-4-8-15-17(13)24-25-19(15)21(2,3)23-20(26)16-9-5-7-14-12-22-10-11-27-18(14)16/h4-9,22H,10-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyRMOIUIWYJUZFJM-UHFFFAOYSA-N
XLogP3.02
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339156) is N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cc1cccc2c(C(C)(C)NC(=O)c3cccc4c3OCCNC4)[nH]nc12.
What is the InChIKey of N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is RMOIUIWYJUZFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-13-6-4-8-15-17(13)24-25-19(15)21(2,3)23-20(26)16-9-5-7-14-12-22-10-11-27-18(14)16/h4-9,22H,10-12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(7-methyl-2H-indazol-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 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methyl-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).