1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one

C23H19F3N4O3 — CID 76900554

IUPAC1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one
SMILESO=c1cc(OCc2ccc(C(F)(F)F)nn2)ccn1-c1ccc2c3c(oc2c1)CCCNC3
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)21-6-3-14(28-29-21)13-32-16-7-9-30(22(31)11-16)15-4-5-17-18-12-27-8-1-2-19(18)33-20(17)10-15/h3-7,9-11,27H,1-2,8,12-13H2
InChIKeyPXKJILMRKYGLCI-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.01
Rot. Bonds4

About 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one

1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one (PubChem CID 76900554) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one
PubChem CID76900554
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one
SMILESO=c1cc(OCc2ccc(C(F)(F)F)nn2)ccn1-c1ccc2c3c(oc2c1)CCCNC3
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)21-6-3-14(28-29-21)13-32-16-7-9-30(22(31)11-16)15-4-5-17-18-12-27-8-1-2-19(18)33-20(17)10-15/h3-7,9-11,27H,1-2,8,12-13H2
InChIKeyPXKJILMRKYGLCI-UHFFFAOYSA-N
XLogP4.01
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one (CID 76900554) is 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one is O=c1cc(OCc2ccc(C(F)(F)F)nn2)ccn1-c1ccc2c3c(oc2c1)CCCNC3.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one?
The InChIKey is PXKJILMRKYGLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)21-6-3-14(28-29-21)13-32-16-7-9-30(22(31)11-16)15-4-5-17-18-12-27-8-1-2-19(18)33-20(17)10-15/h3-7,9-11,27H,1-2,8,12-13H2.
What are the key properties of 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one?
1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one has a molecular weight of 456.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1H-[1]benzofuro[3,2-c]azepin-8-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]methoxy]pyridin-2-one is sourced from PubChem (CID 76900554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).