(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

C21H20FN5O2 — CID 90391030

IUPAC(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
SMILESCOc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)O[C@H]5C[C@H]54)c3)nccc2c1
InChIInChI=1S/C21H20FN5O2/c1-21(15-9-17(15)29-20(23)27-21)14-8-12(3-4-16(14)22)26-19-18-11(5-6-24-19)7-13(28-2)10-25-18/h3-8,10,15,17H,9H2,1-2H3,(H2,23,27)(H,24,26)/t15-,17+,21-/m1/s1
InChIKeyAHSUGOLUVUBUCR-LDBYXDLTSA-N
MW393.42 g/mol
LogP3.47
Rot. Bonds4

About (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

(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 (PubChem CID 90391030) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90391030
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name(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
SMILESCOc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)O[C@H]5C[C@H]54)c3)nccc2c1
InChIInChI=1S/C21H20FN5O2/c1-21(15-9-17(15)29-20(23)27-21)14-8-12(3-4-16(14)22)26-19-18-11(5-6-24-19)7-13(28-2)10-25-18/h3-8,10,15,17H,9H2,1-2H3,(H2,23,27)(H,24,26)/t15-,17+,21-/m1/s1
InChIKeyAHSUGOLUVUBUCR-LDBYXDLTSA-N
XLogP3.47
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)O[C@H]5C[C@H]54)c3)nccc2c1.
What is the InChIKey of (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?
The InChIKey is AHSUGOLUVUBUCR-LDBYXDLTSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-21(15-9-17(15)29-20(23)27-21)14-8-12(3-4-16(14)22)26-19-18-11(5-6-24-19)7-13(28-2)10-25-18/h3-8,10,15,17H,9H2,1-2H3,(H2,23,27)(H,24,26)/t15-,17+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90391030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).