(1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H16ClF2N5O — CID 90418103

IUPAC(1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C20H16ClF2N5O/c21-11-5-10-3-4-25-18(17(10)26-8-11)27-12-1-2-15(23)13(6-12)20(9-22)14-7-16(14)29-19(24)28-20/h1-6,8,14,16H,7,9H2,(H2,24,28)(H,25,27)/t14-,16+,20+/m0/s1
InChIKeyFUZAGURRFYNOEZ-YYFZDKIDSA-N
MW415.83 g/mol
LogP4.06
Rot. Bonds4

About (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90418103) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90418103
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Name(1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C20H16ClF2N5O/c21-11-5-10-3-4-25-18(17(10)26-8-11)27-12-1-2-15(23)13(6-12)20(9-22)14-7-16(14)29-19(24)28-20/h1-6,8,14,16H,7,9H2,(H2,24,28)(H,25,27)/t14-,16+,20+/m0/s1
InChIKeyFUZAGURRFYNOEZ-YYFZDKIDSA-N
XLogP4.06
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90418103) is (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FUZAGURRFYNOEZ-YYFZDKIDSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c21-11-5-10-3-4-25-18(17(10)26-8-11)27-12-1-2-15(23)13(6-12)20(9-22)14-7-16(14)29-19(24)28-20/h1-6,8,14,16H,7,9H2,(H2,24,28)(H,25,27)/t14-,16+,20+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 415.83 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90418103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).