5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine

C22H18FN5O2 — CID 123927790

IUPAC5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c(C4(C)N=C(N)OC5C#CC54)c3)nccc2c1
InChIInChI=1S/C22H18FN5O2/c1-22(15-4-6-18(15)30-21(24)28-22)16-10-13(3-5-17(16)23)27-20-19-12(7-8-25-20)9-14(29-2)11-26-19/h3,5,7-11,15,18H,1-2H3,(H2,24,28)(H,25,27)
InChIKeyNBKTZDUQXVQSKQ-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.08
Rot. Bonds4

About 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine

5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine (PubChem CID 123927790) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine.

Molecular Properties

Compound Name5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine
PubChem CID123927790
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c(C4(C)N=C(N)OC5C#CC54)c3)nccc2c1
InChIInChI=1S/C22H18FN5O2/c1-22(15-4-6-18(15)30-21(24)28-22)16-10-13(3-5-17(16)23)27-20-19-12(7-8-25-20)9-14(29-2)11-26-19/h3,5,7-11,15,18H,1-2H3,(H2,24,28)(H,25,27)
InChIKeyNBKTZDUQXVQSKQ-UHFFFAOYSA-N
XLogP3.08
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(1S,5S,6S)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90391030
(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130404510
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568286
(4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
CID 118468825
5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 78108151
cyclopropane;ethane;3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 144972562
3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-3-pyridinyl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
CID 144972609
3-methoxy-N-methyl-1,7-naphthyridin-8-amine
CID 118359512
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
CID 74221575
(5R,6R)-5-[2-fluoro-5-[(3-methoxypyrazin-2-yl)amino]phenyl]-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 71586085
(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 129201643
8-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 123712238

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine?
The IUPAC name of 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine (CID 123927790) is 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine.
What is the SMILES notation for 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine?
The canonical SMILES for 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine is COc1cnc2c(Nc3ccc(F)c(C4(C)N=C(N)OC5C#CC54)c3)nccc2c1.
What is the InChIKey of 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine?
The InChIKey is NBKTZDUQXVQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-22(15-4-6-18(15)30-21(24)28-22)16-10-13(3-5-17(16)23)27-20-19-12(7-8-25-20)9-14(29-2)11-26-19/h3,5,7-11,15,18H,1-2H3,(H2,24,28)(H,25,27).
What are the key properties of 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine?
5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine has a molecular weight of 403.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine is sourced from PubChem (CID 123927790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).