1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

C26H32F3N7O2 — CID 156527195

IUPAC1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](N)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C26H32F3N7O2/c1-15-19-12-31-21(36-8-7-35-9-10-38-14-16(35)13-36)11-18(19)24(34-33-15)32-23(30)17-5-4-6-20(22(17)27)26(28,29)25(2,3)37/h4-6,11-12,16,23,37H,7-10,13-14,30H2,1-3H3,(H,32,34)/t16-,23-/m0/s1
InChIKeyNVTUJOPJXUAUQV-HJPURHCSSA-N
MW531.58 g/mol
LogP2.93
Rot. Bonds6

About 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 156527195) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID156527195
Molecular FormulaC26H32F3N7O2
Molecular Weight531.58 g/mol
Exact Mass531.26
IUPAC Name1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCc1nnc(N[C@H](N)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12
InChIInChI=1S/C26H32F3N7O2/c1-15-19-12-31-21(36-8-7-35-9-10-38-14-16(35)13-36)11-18(19)24(34-33-15)32-23(30)17-5-4-6-20(22(17)27)26(28,29)25(2,3)37/h4-6,11-12,16,23,37H,7-10,13-14,30H2,1-3H3,(H,32,34)/t16-,23-/m0/s1
InChIKeyNVTUJOPJXUAUQV-HJPURHCSSA-N
XLogP2.93
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 156527195) is 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is Cc1nnc(N[C@H](N)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(N3CCN4CCOC[C@@H]4C3)ncc12.
What is the InChIKey of 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is NVTUJOPJXUAUQV-HJPURHCSSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-15-19-12-31-21(36-8-7-35-9-10-38-14-16(35)13-36)11-18(19)24(34-33-15)32-23(30)17-5-4-6-20(22(17)27)26(28,29)25(2,3)37/h4-6,11-12,16,23,37H,7-10,13-14,30H2,1-3H3,(H,32,34)/t16-,23-/m0/s1.
What are the key properties of 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 531.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(S)-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]-aminomethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 156527195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).