4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one

C30H39FN4O3 — CID 123983609

IUPAC4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=NN2C=C(C(=O)N3CCN(CC(C)(C)O)C(=O)C3(C)C)C(C)CC=C12
InChIInChI=1S/C30H39FN4O3/c1-19(2)23-16-25(21-9-11-22(31)12-10-21)32-35-17-24(20(3)8-13-26(23)35)27(36)34-15-14-33(18-29(4,5)38)28(37)30(34,6)7/h9-13,16-17,19-20,38H,8,14-15,18H2,1-7H3
InChIKeyUWYPYWQINWTAOJ-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.46
Rot. Bonds5

About 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one

4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one (PubChem CID 123983609) has the molecular formula C30H39FN4O3 and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one
PubChem CID123983609
Molecular FormulaC30H39FN4O3
Molecular Weight522.67 g/mol
Exact Mass522.30
IUPAC Name4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=NN2C=C(C(=O)N3CCN(CC(C)(C)O)C(=O)C3(C)C)C(C)CC=C12
InChIInChI=1S/C30H39FN4O3/c1-19(2)23-16-25(21-9-11-22(31)12-10-21)32-35-17-24(20(3)8-13-26(23)35)27(36)34-15-14-33(18-29(4,5)38)28(37)30(34,6)7/h9-13,16-17,19-20,38H,8,14-15,18H2,1-7H3
InChIKeyUWYPYWQINWTAOJ-UHFFFAOYSA-N
XLogP4.46
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

1-[4-[3-(4-Fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 123847722
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
3-Ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one
CID 144817780

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one (CID 123983609) is 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one is CC(C)C1=CC(c2ccc(F)cc2)=NN2C=C(C(=O)N3CCN(CC(C)(C)O)C(=O)C3(C)C)C(C)CC=C12.
What is the InChIKey of 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is UWYPYWQINWTAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O3/c1-19(2)23-16-25(21-9-11-22(31)12-10-21)32-35-17-24(20(3)8-13-26(23)35)27(36)34-15-14-33(18-29(4,5)38)28(37)30(34,6)7/h9-13,16-17,19-20,38H,8,14-15,18H2,1-7H3.
What are the key properties of 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one?
4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 522.67 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-1-(2-hydroxy-2-methylpropyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 123983609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).