1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone

C27H32F2N6O3 — CID 162615650

IUPAC1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCc2c(c(N3CCOc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H32F2N6O3/c1-17(36)33-7-3-4-23-22(16-33)27(31-35(23)19-5-9-37-10-6-19)34-8-11-38-25-13-20(18-14-30-32(2)15-18)21(26(28)29)12-24(25)34/h12-15,19,26H,3-11,16H2,1-2H3
InChIKeyYHUCZIAVLFSGEI-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.40
Rot. Bonds4

About 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone

1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone (PubChem CID 162615650) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
PubChem CID162615650
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCc2c(c(N3CCOc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C27H32F2N6O3/c1-17(36)33-7-3-4-23-22(16-33)27(31-35(23)19-5-9-37-10-6-19)34-8-11-38-25-13-20(18-14-30-32(2)15-18)21(26(28)29)12-24(25)34/h12-15,19,26H,3-11,16H2,1-2H3
InChIKeyYHUCZIAVLFSGEI-UHFFFAOYSA-N
XLogP4.40
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
The IUPAC name of 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone (CID 162615650) is 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
The canonical SMILES for 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone is CC(=O)N1CCCc2c(c(N3CCOc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
The InChIKey is YHUCZIAVLFSGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-17(36)33-7-3-4-23-22(16-33)27(31-35(23)19-5-9-37-10-6-19)34-8-11-38-25-13-20(18-14-30-32(2)15-18)21(26(28)29)12-24(25)34/h12-15,19,26H,3-11,16H2,1-2H3.
What are the key properties of 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone has a molecular weight of 526.59 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone is sourced from PubChem (CID 162615650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).