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

C23H27FN6O3S — CID 138722420

IUPAC(4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCOc1cnc2c(NC3=CC=C(F)C(C)([C@]45CCC[C@H]4S(=O)(=O)N(C)C(N)=N5)C3)nccc2c1
InChIInChI=1S/C23H27FN6O3S/c1-22(23-9-4-5-18(23)34(31,32)30(2)21(25)29-23)12-15(6-7-17(22)24)28-20-19-14(8-10-26-20)11-16(33-3)13-27-19/h6-8,10-11,13,18H,4-5,9,12H2,1-3H3,(H2,25,29)(H,26,28)/t18-,22?,23+/m1/s1
InChIKeyKWZYRNWQKURCGW-APBNVXTGSA-N
MW486.57 g/mol
LogP3.08
Rot. Bonds4

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

(4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (PubChem CID 138722420) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
PubChem CID138722420
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name(4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCOc1cnc2c(NC3=CC=C(F)C(C)([C@]45CCC[C@H]4S(=O)(=O)N(C)C(N)=N5)C3)nccc2c1
InChIInChI=1S/C23H27FN6O3S/c1-22(23-9-4-5-18(23)34(31,32)30(2)21(25)29-23)12-15(6-7-17(22)24)28-20-19-14(8-10-26-20)11-16(33-3)13-27-19/h6-8,10-11,13,18H,4-5,9,12H2,1-3H3,(H2,25,29)(H,26,28)/t18-,22?,23+/m1/s1
InChIKeyKWZYRNWQKURCGW-APBNVXTGSA-N
XLogP3.08
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
(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
(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
(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
(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
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-methoxy-N-methyl-1,7-naphthyridin-8-amine
CID 118359512
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
(4aS,11bR)-10-N-(2-methoxypyrido[3,4-b]pyrazin-5-yl)-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazine-2,10-diamine
CID 121264065
(3R)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 144972593
(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
cyclopropane;3-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 144972647

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (CID 138722420) is (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-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-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is COc1cnc2c(NC3=CC=C(F)C(C)([C@]45CCC[C@H]4S(=O)(=O)N(C)C(N)=N5)C3)nccc2c1.
What is the InChIKey of (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The InChIKey is KWZYRNWQKURCGW-APBNVXTGSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-22(23-9-4-5-18(23)34(31,32)30(2)21(25)29-23)12-15(6-7-17(22)24)28-20-19-14(8-10-26-20)11-16(33-3)13-27-19/h6-8,10-11,13,18H,4-5,9,12H2,1-3H3,(H2,25,29)(H,26,28)/t18-,22?,23+/m1/s1.
What are the key properties of (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
(4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine has a molecular weight of 486.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-1-methylcyclohexa-2,4-dien-1-yl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 138722420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).