3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol

C20H24FN3O3 — CID 177071061

IUPAC3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCC[C@H]3O)c3c2COCC3)c(F)c1
InChIInChI=1S/C20H24FN3O3/c1-11-8-14(21)18(17(26)9-11)19-13-10-27-7-6-12(13)20(24-23-19)22-15-4-2-3-5-16(15)25/h8-9,15-16,25-26H,2-7,10H2,1H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyZYXAZGQCESDJNI-HZPDHXFCSA-N
MW373.43 g/mol
LogP3.08
Rot. Bonds3

About 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol

3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol (PubChem CID 177071061) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol.

Molecular Properties

Compound Name3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol
PubChem CID177071061
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCCC[C@H]3O)c3c2COCC3)c(F)c1
InChIInChI=1S/C20H24FN3O3/c1-11-8-14(21)18(17(26)9-11)19-13-10-27-7-6-12(13)20(24-23-19)22-15-4-2-3-5-16(15)25/h8-9,15-16,25-26H,2-7,10H2,1H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyZYXAZGQCESDJNI-HZPDHXFCSA-N
XLogP3.08
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol?
The IUPAC name of 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol (CID 177071061) is 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol.
What is the SMILES notation for 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol?
The canonical SMILES for 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol is Cc1cc(O)c(-c2nnc(N[C@@H]3CCCC[C@H]3O)c3c2COCC3)c(F)c1.
What is the InChIKey of 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol?
The InChIKey is ZYXAZGQCESDJNI-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-11-8-14(21)18(17(26)9-11)19-13-10-27-7-6-12(13)20(24-23-19)22-15-4-2-3-5-16(15)25/h8-9,15-16,25-26H,2-7,10H2,1H3,(H,22,24)/t15-,16-/m1/s1.
What are the key properties of 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol?
3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol has a molecular weight of 373.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol is sourced from PubChem (CID 177071061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).