N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C21H20F4N4O2 — CID 121339297

IUPACN-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1nc(C(F)(F)F)c2c(F)cccn12
InChIInChI=1S/C21H20F4N4O2/c1-20(2,19-27-17(21(23,24)25)15-14(22)7-4-9-29(15)19)28-18(30)13-6-3-5-12-11-26-8-10-31-16(12)13/h3-7,9,26H,8,10-11H2,1-2H3,(H,28,30)
InChIKeyHKNYJGFYCBZXKG-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.64
Rot. Bonds3

About N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339297) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339297
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC NameN-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1nc(C(F)(F)F)c2c(F)cccn12
InChIInChI=1S/C21H20F4N4O2/c1-20(2,19-27-17(21(23,24)25)15-14(22)7-4-9-29(15)19)28-18(30)13-6-3-5-12-11-26-8-10-31-16(12)13/h3-7,9,26H,8,10-11H2,1-2H3,(H,28,30)
InChIKeyHKNYJGFYCBZXKG-UHFFFAOYSA-N
XLogP3.64
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339297) is N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is CC(C)(NC(=O)c1cccc2c1OCCNC2)c1nc(C(F)(F)F)c2c(F)cccn12.
What is the InChIKey of N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is HKNYJGFYCBZXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-20(2,19-27-17(21(23,24)25)15-14(22)7-4-9-29(15)19)28-18(30)13-6-3-5-12-11-26-8-10-31-16(12)13/h3-7,9,26H,8,10-11H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 436.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-fluoro-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).