(3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol

C21H24FN3O5 — CID 177309707

IUPAC(3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCOC[C@H]3O)c3c2CO[C@]32CCOC2)c(F)c1
InChIInChI=1S/C21H24FN3O5/c1-11-6-13(22)17(15(26)7-11)19-12-8-30-21(3-5-29-10-21)18(12)20(25-24-19)23-14-2-4-28-9-16(14)27/h6-7,14,16,26-27H,2-5,8-10H2,1H3,(H,23,25)/t14-,16-,21+/m1/s1
InChIKeyCIFMGDNVXZCWPM-NVAPDCRFSA-N
MW417.44 g/mol
LogP2.00
Rot. Bonds3

About (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol

(3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol (PubChem CID 177309707) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol
PubChem CID177309707
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name(3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol
SMILESCc1cc(O)c(-c2nnc(N[C@@H]3CCOC[C@H]3O)c3c2CO[C@]32CCOC2)c(F)c1
InChIInChI=1S/C21H24FN3O5/c1-11-6-13(22)17(15(26)7-11)19-12-8-30-21(3-5-29-10-21)18(12)20(25-24-19)23-14-2-4-28-9-16(14)27/h6-7,14,16,26-27H,2-5,8-10H2,1H3,(H,23,25)/t14-,16-,21+/m1/s1
InChIKeyCIFMGDNVXZCWPM-NVAPDCRFSA-N
XLogP2.00
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol with MolForge

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Related Compounds

3-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-methylphenol
CID 177071061
(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
CID 171763563
2-[4-[(5,5-dimethyloxolan-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-3-fluoro-5-methylphenol
CID 174238230
(3S,4R)-4-[[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-yl]amino]oxan-3-ol
CID 177071221
3,5-dimethyl-2-[4-(3-oxabicyclo[3.2.1]octan-8-ylamino)phthalazin-1-yl]phenol
CID 176862069
2-[8-[(2-hydroxycyclohexyl)amino]pyrido[2,3-d]pyridazin-5-yl]-3,5-dimethylphenol
CID 170258878
3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171852590
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117997
3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile
CID 114240474
5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 166487686
2-[5-[(3-hydroxycyclobutyl)amino]pyrido[2,3-d]pyridazin-8-yl]-3,5-dimethylphenol
CID 170259056
(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol (CID 177309707) is (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol is Cc1cc(O)c(-c2nnc(N[C@@H]3CCOC[C@H]3O)c3c2CO[C@]32CCOC2)c(F)c1.
What is the InChIKey of (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol?
The InChIKey is CIFMGDNVXZCWPM-NVAPDCRFSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-11-6-13(22)17(15(26)7-11)19-12-8-30-21(3-5-29-10-21)18(12)20(25-24-19)23-14-2-4-28-9-16(14)27/h6-7,14,16,26-27H,2-5,8-10H2,1H3,(H,23,25)/t14-,16-,21+/m1/s1.
What are the key properties of (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol?
(3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol has a molecular weight of 417.44 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[(5R)-1-(2-fluoro-6-hydroxy-4-methylphenyl)spiro[7H-furo[3,4-d]pyridazine-5,3'-oxolane]-4-yl]amino]oxan-3-ol is sourced from PubChem (CID 177309707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).