(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

C25H22FN5O2 — CID 171398610

IUPAC(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
SMILESCOc1ccc2nccc(-c3[nH]c4c(c3Nc3cccc(F)c3C)C(=O)N[C@H]3CC[C@@H]43)c2n1
InChIInChI=1S/C25H22FN5O2/c1-12-15(26)4-3-5-16(12)28-24-20-22(13-6-7-17(13)29-25(20)32)31-23(24)14-10-11-27-18-8-9-19(33-2)30-21(14)18/h3-5,8-11,13,17,28,31H,6-7H2,1-2H3,(H,29,32)/t13-,17+/m1/s1
InChIKeyQYYZYOMSXYAPKU-DYVFJYSZSA-N
MW443.48 g/mol
LogP4.81
Rot. Bonds4

About (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

(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 (PubChem CID 171398610) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171398610
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name(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
SMILESCOc1ccc2nccc(-c3[nH]c4c(c3Nc3cccc(F)c3C)C(=O)N[C@H]3CC[C@@H]43)c2n1
InChIInChI=1S/C25H22FN5O2/c1-12-15(26)4-3-5-16(12)28-24-20-22(13-6-7-17(13)29-25(20)32)31-23(24)14-10-11-27-18-8-9-19(33-2)30-21(14)18/h3-5,8-11,13,17,28,31H,6-7H2,1-2H3,(H,29,32)/t13-,17+/m1/s1
InChIKeyQYYZYOMSXYAPKU-DYVFJYSZSA-N
XLogP4.81
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(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
(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
(9R,13R)-24-(3-fluoro-2-methylanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 163292453
(13S)-24-(3-fluoro-2-methylanilino)-13-methyl-14-oxa-3,7,19,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 167064061
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nccc(-c3[nH]c4c(c3Nc3cccc(F)c3C)C(=O)N[C@H]3CC[C@@H]43)c2n1.
What is the InChIKey of (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?
The InChIKey is QYYZYOMSXYAPKU-DYVFJYSZSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-12-15(26)4-3-5-16(12)28-24-20-22(13-6-7-17(13)29-25(20)32)31-23(24)14-10-11-27-18-8-9-19(33-2)30-21(14)18/h3-5,8-11,13,17,28,31H,6-7H2,1-2H3,(H,29,32)/t13-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).