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

C21H21F3N4O3 — CID 121339299

IUPACN-[2-[8-(trifluoromethoxy)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)c1ncc2c(OC(F)(F)F)cccn12
InChIInChI=1S/C21H21F3N4O3/c1-20(2,19-26-12-15-16(31-21(22,23)24)7-4-9-28(15)19)27-18(29)14-6-3-5-13-11-25-8-10-30-17(13)14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,27,29)
InChIKeyAHCHFXKZFLSKJY-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.38
Rot. Bonds4

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

N-[2-[8-(trifluoromethoxy)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339299) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[2-[8-(trifluoromethoxy)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-(trifluoromethoxy)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339299
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[2-[8-(trifluoromethoxy)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)c1ncc2c(OC(F)(F)F)cccn12
InChIInChI=1S/C21H21F3N4O3/c1-20(2,19-26-12-15-16(31-21(22,23)24)7-4-9-28(15)19)27-18(29)14-6-3-5-13-11-25-8-10-30-17(13)14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,27,29)
InChIKeyAHCHFXKZFLSKJY-UHFFFAOYSA-N
XLogP3.38
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(trifluoromethoxy)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-(trifluoromethoxy)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339299) is N-[2-[8-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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)c1ncc2c(OC(F)(F)F)cccn12.
What is the InChIKey of N-[2-[8-(trifluoromethoxy)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is AHCHFXKZFLSKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-20(2,19-26-12-15-16(31-21(22,23)24)7-4-9-28(15)19)27-18(29)14-6-3-5-13-11-25-8-10-30-17(13)14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,27,29).
What are the key properties of N-[2-[8-(trifluoromethoxy)imidazo[1,5-a]pyridin-3-yl]propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-[8-(trifluoromethoxy)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 434.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(trifluoromethoxy)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 121339299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).