(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

C25H22FN5O2 — CID 171398831

IUPAC(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
SMILESCCc1c(F)cccc1Nc1c(-c2ccnc3ccc(OC)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21
InChIInChI=1S/C25H22FN5O2/c1-3-12-15(26)5-4-6-16(12)28-24-20-22(14-11-18(14)29-25(20)32)31-23(24)13-9-10-27-17-7-8-19(33-2)30-21(13)17/h4-10,14,18,28,31H,3,11H2,1-2H3,(H,29,32)/t14-,18+/m0/s1
InChIKeyHRRXHFRZAPZLAF-KBXCAEBGSA-N
MW443.48 g/mol
LogP4.68
Rot. Bonds5

About (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

(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 (PubChem CID 171398831) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171398831
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name(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
SMILESCCc1c(F)cccc1Nc1c(-c2ccnc3ccc(OC)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21
InChIInChI=1S/C25H22FN5O2/c1-3-12-15(26)5-4-6-16(12)28-24-20-22(14-11-18(14)29-25(20)32)31-23(24)13-9-10-27-17-7-8-19(33-2)30-21(13)17/h4-10,14,18,28,31H,3,11H2,1-2H3,(H,29,32)/t14-,18+/m0/s1
InChIKeyHRRXHFRZAPZLAF-KBXCAEBGSA-N
XLogP4.68
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
(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
(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
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
(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
(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
3-(3-chloro-2-methoxyanilino)-7-(fluoromethyl)-2-(6-methoxy-1,5-naphthyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398654
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(F)cccc1Nc1c(-c2ccnc3ccc(OC)nc23)[nH]c2c1C(=O)N[C@@H]1C[C@H]21.
What is the InChIKey of (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?
The InChIKey is HRRXHFRZAPZLAF-KBXCAEBGSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-3-12-15(26)5-4-6-16(12)28-24-20-22(14-11-18(14)29-25(20)32)31-23(24)13-9-10-27-17-7-8-19(33-2)30-21(13)17/h4-10,14,18,28,31H,3,11H2,1-2H3,(H,29,32)/t14-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).