N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C21H23FN4O2 — CID 121339506

IUPACN-[2-(6-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)c2ccc(F)cc21
InChIInChI=1S/C21H23FN4O2/c1-21(2,19-15-8-7-14(22)11-17(15)26(3)25-19)24-20(27)16-6-4-5-13-12-23-9-10-28-18(13)16/h4-8,11,23H,9-10,12H2,1-3H3,(H,24,27)
InChIKeyQICNEPFMHGEZBV-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.86
Rot. Bonds3

About N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339506) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339506
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[2-(6-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)c2ccc(F)cc21
InChIInChI=1S/C21H23FN4O2/c1-21(2,19-15-8-7-14(22)11-17(15)26(3)25-19)24-20(27)16-6-4-5-13-12-23-9-10-28-18(13)16/h4-8,11,23H,9-10,12H2,1-3H3,(H,24,27)
InChIKeyQICNEPFMHGEZBV-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339506) is N-[2-(6-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-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(6-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)c2ccc(F)cc21.
What is the InChIKey of N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is QICNEPFMHGEZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2,19-15-8-7-14(22)11-17(15)26(3)25-19)24-20(27)16-6-4-5-13-12-23-9-10-28-18(13)16/h4-8,11,23H,9-10,12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(6-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-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).