1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C31H39F3N4O3 — CID 123993285

IUPAC1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)C1=CC(c2ccc(C(F)(F)F)cc2)=NN2C=C(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)C(C)CC=C12
InChIInChI=1S/C31H39F3N4O3/c1-19(2)23-16-25(21-9-11-22(12-10-21)31(32,33)34)35-38-17-24(20(3)8-13-26(23)38)27(39)37-15-14-36(18-29(37,4)5)28(40)30(6,7)41/h9-13,16-17,19-20,41H,8,14-15,18H2,1-7H3
InChIKeyBGXVRSPBXRWLGZ-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.34
Rot. Bonds4

About 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 123993285) has the molecular formula C31H39F3N4O3 and a molecular weight of 572.67 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID123993285
Molecular FormulaC31H39F3N4O3
Molecular Weight572.67 g/mol
Exact Mass572.30
IUPAC Name1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)C1=CC(c2ccc(C(F)(F)F)cc2)=NN2C=C(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)C(C)CC=C12
InChIInChI=1S/C31H39F3N4O3/c1-19(2)23-16-25(21-9-11-22(12-10-21)31(32,33)34)35-38-17-24(20(3)8-13-26(23)38)27(39)37-15-14-36(18-29(37,4)5)28(40)30(6,7)41/h9-13,16-17,19-20,41H,8,14-15,18H2,1-7H3
InChIKeyBGXVRSPBXRWLGZ-UHFFFAOYSA-N
XLogP5.34
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 123993285) is 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)C1=CC(c2ccc(C(F)(F)F)cc2)=NN2C=C(C(=O)N3CCN(C(=O)C(C)(C)O)CC3(C)C)C(C)CC=C12.
What is the InChIKey of 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is BGXVRSPBXRWLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O3/c1-19(2)23-16-25(21-9-11-22(12-10-21)31(32,33)34)35-38-17-24(20(3)8-13-26(23)38)27(39)37-15-14-36(18-29(37,4)5)28(40)30(6,7)41/h9-13,16-17,19-20,41H,8,14-15,18H2,1-7H3.
What are the key properties of 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 572.67 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-4-[7-methyl-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 123993285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).