2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C25H30N6O2 — CID 170037930

IUPAC2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CC5CCC[C@@H](C3)N5)CCCO4)c(O)c2)cn1
InChIInChI=1S/C25H30N6O2/c1-30-15-17(14-26-30)16-6-7-21(23(32)10-16)22-13-24-25(29-28-22)31(8-3-9-33-24)20-11-18-4-2-5-19(12-20)27-18/h6-7,10,13-15,18-20,27,32H,2-5,8-9,11-12H2,1H3/t18-,19?,20?/m0/s1
InChIKeyRMQZVXUJBNPOTE-HDYDNRTBSA-N
MW446.56 g/mol
LogP3.51
Rot. Bonds3

About 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 170037930) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID170037930
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CC5CCC[C@@H](C3)N5)CCCO4)c(O)c2)cn1
InChIInChI=1S/C25H30N6O2/c1-30-15-17(14-26-30)16-6-7-21(23(32)10-16)22-13-24-25(29-28-22)31(8-3-9-33-24)20-11-18-4-2-5-19(12-20)27-18/h6-7,10,13-15,18-20,27,32H,2-5,8-9,11-12H2,1H3/t18-,19?,20?/m0/s1
InChIKeyRMQZVXUJBNPOTE-HDYDNRTBSA-N
XLogP3.51
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 170037930) is 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)N(C3CC5CCC[C@@H](C3)N5)CCCO4)c(O)c2)cn1.
What is the InChIKey of 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is RMQZVXUJBNPOTE-HDYDNRTBSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-30-15-17(14-26-30)16-6-7-21(23(32)10-16)22-13-24-25(29-28-22)31(8-3-9-33-24)20-11-18-4-2-5-19(12-20)27-18/h6-7,10,13-15,18-20,27,32H,2-5,8-9,11-12H2,1H3/t18-,19?,20?/m0/s1.
What are the key properties of 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 446.56 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 170037930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).