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

C21H23FN4O2 — CID 121339159

IUPACN-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2cccc(F)c21
InChIInChI=1S/C21H23FN4O2/c1-21(2,19-14-7-5-9-16(22)17(14)26(3)25-19)24-20(27)15-8-4-6-13-12-23-10-11-28-18(13)15/h4-9,23H,10-12H2,1-3H3,(H,24,27)
InChIKeyABDNZFSCDFEQDP-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.86
Rot. Bonds3

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

N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339159) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339159
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2cccc(F)c21
InChIInChI=1S/C21H23FN4O2/c1-21(2,19-14-7-5-9-16(22)17(14)26(3)25-19)24-20(27)15-8-4-6-13-12-23-10-11-28-18(13)15/h4-9,23H,10-12H2,1-3H3,(H,24,27)
InChIKeyABDNZFSCDFEQDP-UHFFFAOYSA-N
XLogP2.86
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9867783
US10183940, Example 23
CID 121339506
US10183940, Example 25
CID 121339388
US10183940, Example 22
CID 121339503
US10183940, Example 33
CID 121339156
2-ethyl-N-[2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methylpyrazole-3-carboxamide
CID 45167443
5-(2-Ethoxybenzoyl)-N-[(4-fluorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-3-carboxamide
CID 53066560
US10183940, Example 41
CID 121339157
US10183940, Example 40
CID 121339169
N-[2-(1-methyl-1H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
CID 121339315
US10183940, Example 24
CID 121339501
1-[2-(4-fluorophenoxy)ethyl]-N-(4-propan-2-ylphenyl)indazole-3-carboxamide
CID 44241013

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339159) is N-[2-(7-fluoro-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-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(7-fluoro-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)c2cccc(F)c21.
What is the InChIKey of N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is ABDNZFSCDFEQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2,19-14-7-5-9-16(22)17(14)26(3)25-19)24-20(27)15-8-4-6-13-12-23-10-11-28-18(13)15/h4-9,23H,10-12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).