(4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

C21H20BrFN6O2S — CID 129201652

IUPAC(4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCN1C(N)=N[C@@]2(c3cc(Nc4nccc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C21H20BrFN6O2S/c1-29-20(24)28-21(7-2-3-17(21)32(29,30)31)15-10-14(4-5-16(15)23)27-19-18-12(6-8-25-19)9-13(22)11-26-18/h4-6,8-11,17H,2-3,7H2,1H3,(H2,24,28)(H,25,27)/t17-,21-/m1/s1
InChIKeyPCMNXOOCUMIYSA-DYESRHJHSA-N
MW519.40 g/mol
LogP3.61
Rot. Bonds3

About (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

(4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (PubChem CID 129201652) has the molecular formula C21H20BrFN6O2S and a molecular weight of 519.40 g/mol. Its IUPAC name is (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
PubChem CID129201652
Molecular FormulaC21H20BrFN6O2S
Molecular Weight519.40 g/mol
Exact Mass518.05
IUPAC Name(4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCN1C(N)=N[C@@]2(c3cc(Nc4nccc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C21H20BrFN6O2S/c1-29-20(24)28-21(7-2-3-17(21)32(29,30)31)15-10-14(4-5-16(15)23)27-19-18-12(6-8-25-19)9-13(22)11-26-18/h4-6,8-11,17H,2-3,7H2,1H3,(H2,24,28)(H,25,27)/t17-,21-/m1/s1
InChIKeyPCMNXOOCUMIYSA-DYESRHJHSA-N
XLogP3.61
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (CID 129201652) is (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is CN1C(N)=N[C@@]2(c3cc(Nc4nccc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O.
What is the InChIKey of (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The InChIKey is PCMNXOOCUMIYSA-DYESRHJHSA-N. The full InChI is InChI=1S/C21H20BrFN6O2S/c1-29-20(24)28-21(7-2-3-17(21)32(29,30)31)15-10-14(4-5-16(15)23)27-19-18-12(6-8-25-19)9-13(22)11-26-18/h4-6,8-11,17H,2-3,7H2,1H3,(H2,24,28)(H,25,27)/t17-,21-/m1/s1.
What are the key properties of (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
(4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine has a molecular weight of 519.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 129201652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).