(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

C26H22FN5O4 — CID 171398606

IUPAC(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccnc3ccc(OC4COC4)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21
InChIInChI=1S/C26H22FN5O4/c1-34-25-15(27)3-2-4-17(25)29-24-20-22(14-9-18(14)30-26(20)33)32-23(24)13-7-8-28-16-5-6-19(31-21(13)16)36-12-10-35-11-12/h2-8,12,14,18,29,32H,9-11H2,1H3,(H,30,33)/t14-,18+/m0/s1
InChIKeyIXDRURSYTSCLFB-KBXCAEBGSA-N
MW487.49 g/mol
LogP3.89
Rot. Bonds6

About (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one

(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (PubChem CID 171398606) has the molecular formula C26H22FN5O4 and a molecular weight of 487.49 g/mol. Its IUPAC name is (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.

Molecular Properties

Compound Name(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
PubChem CID171398606
Molecular FormulaC26H22FN5O4
Molecular Weight487.49 g/mol
Exact Mass487.17
IUPAC Name(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccnc3ccc(OC4COC4)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21
InChIInChI=1S/C26H22FN5O4/c1-34-25-15(27)3-2-4-17(25)29-24-20-22(14-9-18(14)30-26(20)33)32-23(24)13-7-8-28-16-5-6-19(31-21(13)16)36-12-10-35-11-12/h2-8,12,14,18,29,32H,9-11H2,1H3,(H,30,33)/t14-,18+/m0/s1
InChIKeyIXDRURSYTSCLFB-KBXCAEBGSA-N
XLogP3.89
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one with MolForge

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Related Compounds

(2S,4R)-8-(3-chloro-2-methoxyanilino)-9-[6-[(3R)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398952
(2S,4R)-8-(2-ethyl-3-fluoroanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398831
8-(3-fluoro-2-methylanilino)-9-(6-propan-2-yloxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398765
(2R,5S)-9-(3-fluoro-2-methylanilino)-10-(6-methoxy-1,5-naphthyridin-4-yl)-6,11-diazatricyclo[6.3.0.02,5]undeca-1(8),9-dien-7-one
CID 171398610
8-(3-chloro-2-methylanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398920
(7S)-2-(6-ethoxy-1,5-naphthyridin-4-yl)-3-(3-fluoro-2-methoxyanilino)-7-(fluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398625
(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171399163
8-(3-chloro-2-methylanilino)-9-[6-(cyclopropylmethoxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171399197
(2R,4S)-8-(3-chloro-2-methylanilino)-9-[6-(cyclopropylmethoxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398630
9-[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 163280120
(2R,4S)-9-[3-[[(2R)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]-8-(3-fluoro-2-methoxyanilino)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 163280230
3-(3-fluoro-2-methoxyanilino)-2-[6-(2-methoxyethoxy)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398721

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The IUPAC name of (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one (CID 171398606) is (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one.
What is the SMILES notation for (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The canonical SMILES for (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is COc1c(F)cccc1Nc1c(-c2ccnc3ccc(OC4COC4)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
The InChIKey is IXDRURSYTSCLFB-KBXCAEBGSA-N. The full InChI is InChI=1S/C26H22FN5O4/c1-34-25-15(27)3-2-4-17(25)29-24-20-22(14-9-18(14)30-26(20)33)32-23(24)13-7-8-28-16-5-6-19(31-21(13)16)36-12-10-35-11-12/h2-8,12,14,18,29,32H,9-11H2,1H3,(H,30,33)/t14-,18+/m0/s1.
What are the key properties of (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one?
(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one has a molecular weight of 487.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one is sourced from PubChem (CID 171398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).