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

C21H23FN4O2 — CID 121339503

IUPACN-[2-(4-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)c2c(F)cccc21
InChIInChI=1S/C21H23FN4O2/c1-21(2,19-17-15(22)8-5-9-16(17)26(3)25-19)24-20(27)14-7-4-6-13-12-23-10-11-28-18(13)14/h4-9,23H,10-12H2,1-3H3,(H,24,27)
InChIKeyUDFOTZVFMRAQHL-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.86
Rot. Bonds3

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

N-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339503) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339503
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[2-(4-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)c2c(F)cccc21
InChIInChI=1S/C21H23FN4O2/c1-21(2,19-17-15(22)8-5-9-16(17)26(3)25-19)24-20(27)14-7-4-6-13-12-23-10-11-28-18(13)14/h4-9,23H,10-12H2,1-3H3,(H,24,27)
InChIKeyUDFOTZVFMRAQHL-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-(4-fluoro-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
US10988459, Example 14
CID 124178604
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 124178745
US10183940, Example 23
CID 121339506
3-ethoxy-2-ethyl-N-[(2-methoxyphenyl)methyl]indazole-6-carboxamide
CID 11958433
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxy-2-(2-methoxyethyl)indazole-6-carboxamide
CID 11958676
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
N-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxy-6-indazolecarboxamide
CID 11958830
US10183940, Example 39
CID 121339159

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339503) is N-[2-(4-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-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(4-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)c2c(F)cccc21.
What is the InChIKey of N-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is UDFOTZVFMRAQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2,19-17-15(22)8-5-9-16(17)26(3)25-19)24-20(27)14-7-4-6-13-12-23-10-11-28-18(13)14/h4-9,23H,10-12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(4-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-(4-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).