2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid

C16H22FN4O4P — CID 176918221

IUPAC2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(CF)c(=O)c12
InChIInChI=1S/C16H22FN4O4P/c1-25-15-14-12(9-18-21(10-17)16(14)22)8-13(19-15)20-5-2-11(3-6-20)4-7-26(23)24/h8-9,11,23-24H,2-7,10H2,1H3
InChIKeyAFTGKJSWVZULOB-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.63
Rot. Bonds6

About 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid

2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918221) has the molecular formula C16H22FN4O4P and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
PubChem CID176918221
Molecular FormulaC16H22FN4O4P
Molecular Weight384.35 g/mol
Exact Mass384.14
IUPAC Name2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(CF)c(=O)c12
InChIInChI=1S/C16H22FN4O4P/c1-25-15-14-12(9-18-21(10-17)16(14)22)8-13(19-15)20-5-2-11(3-6-20)4-7-26(23)24/h8-9,11,23-24H,2-7,10H2,1H3
InChIKeyAFTGKJSWVZULOB-UHFFFAOYSA-N
XLogP1.63
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918338
2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918396
2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918451
2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918517
2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918585
2-[1-(4-cyclopropyloxy-5-methoxypyrido[3,4-d]pyridazin-7-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918610
2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918350
2-[1-[5-methoxy-3-[2-(4-methylthiophen-2-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918291
2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918306
2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918305
2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918550
2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918511

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918221) is 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is COc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(CF)c(=O)c12.
What is the InChIKey of 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
The InChIKey is AFTGKJSWVZULOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN4O4P/c1-25-15-14-12(9-18-21(10-17)16(14)22)8-13(19-15)20-5-2-11(3-6-20)4-7-26(23)24/h8-9,11,23-24H,2-7,10H2,1H3.
What are the key properties of 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 384.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).