1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C27H27F2N3O2 — CID 145408739

IUPAC1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(C3=CCCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
InChIInChI=1S/C27H27F2N3O2/c1-17(33)32-9-10-34-26-8-7-19(11-20(26)16-32)22-6-4-3-5-18-12-23(21-14-30-31(2)15-21)25(27(28)29)13-24(18)22/h6-8,11-15,27H,3-5,9-10,16H2,1-2H3
InChIKeyPCWMFKNOAKIANZ-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.53
Rot. Bonds3

About 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 145408739) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID145408739
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(C3=CCCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
InChIInChI=1S/C27H27F2N3O2/c1-17(33)32-9-10-34-26-8-7-19(11-20(26)16-32)22-6-4-3-5-18-12-23(21-14-30-31(2)15-21)25(27(28)29)13-24(18)22/h6-8,11-15,27H,3-5,9-10,16H2,1-2H3
InChIKeyPCWMFKNOAKIANZ-UHFFFAOYSA-N
XLogP5.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(1-benzylpyrazol-4-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 168272137
N-[2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethyl]-N-methylacetamide
CID 59492619
US10696655, Example 78
CID 132169017
US10696655, Example 112
CID 132169245
US10696655, Example 76
CID 132169253
US10696655, Example 77
CID 132181689
9-methoxy-7-(4-methylphenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 42340762
2-(2-methoxyphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 45167401
N-(5-fluoro-2-methoxybenzyl)-4-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-methylbutanamide
CID 66679494
N-(5-fluoro-2-methoxybenzyl)-4-[4-(4-fluoro-2-methylphenyl)pyrazol-1-yl]-N-methylbutanamide
CID 66679647
N-(5-fluoro-2-methoxybenzyl)-4-[4-(4-fluorophenyl)-1H-pyrazol-1-yl]-N-methylbutanamide
CID 66679784
(1-methylpyrazol-4-yl)-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183279

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 145408739) is 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is CC(=O)N1CCOc2ccc(C3=CCCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1.
What is the InChIKey of 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is PCWMFKNOAKIANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-17(33)32-9-10-34-26-8-7-19(11-20(26)16-32)22-6-4-3-5-18-12-23(21-14-30-31(2)15-21)25(27(28)29)13-24(18)22/h6-8,11-15,27H,3-5,9-10,16H2,1-2H3.
What are the key properties of 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 463.53 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 145408739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).