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

C23H25FN4O2 — CID 121339301

IUPACN-[2-(1-cyclopropyl-8-fluoroimidazo[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(C2CC2)c2c(F)cccn12
InChIInChI=1S/C23H25FN4O2/c1-23(2,22-26-18(14-8-9-14)19-17(24)7-4-11-28(19)22)27-21(29)16-6-3-5-15-13-25-10-12-30-20(15)16/h3-7,11,14,25H,8-10,12-13H2,1-2H3,(H,27,29)
InChIKeyQWXJVNTWDGQMHR-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.50
Rot. Bonds4

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

N-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339301) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339301
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC NameN-[2-(1-cyclopropyl-8-fluoroimidazo[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(C2CC2)c2c(F)cccn12
InChIInChI=1S/C23H25FN4O2/c1-23(2,22-26-18(14-8-9-14)19-17(24)7-4-11-28(19)22)27-21(29)16-6-3-5-15-13-25-10-12-30-20(15)16/h3-7,11,14,25H,8-10,12-13H2,1-2H3,(H,27,29)
InChIKeyQWXJVNTWDGQMHR-UHFFFAOYSA-N
XLogP3.50
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropyl-8-fluoroimidazo[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-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339301) is N-[2-(1-cyclopropyl-8-fluoroimidazo[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-(1-cyclopropyl-8-fluoroimidazo[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-(1-cyclopropyl-8-fluoroimidazo[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(C2CC2)c2c(F)cccn12.
What is the InChIKey of N-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is QWXJVNTWDGQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-23(2,22-26-18(14-8-9-14)19-17(24)7-4-11-28(19)22)27-21(29)16-6-3-5-15-13-25-10-12-30-20(15)16/h3-7,11,14,25H,8-10,12-13H2,1-2H3,(H,27,29).
What are the key properties of N-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropyl-8-fluoroimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).