(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

C23H23ClFN5O3S — CID 90308662

IUPAC(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESCC1(C)C(N)=N[C@]2(CF)c3cc(Nc4nccc5cc(Cl)cnc45)ccc3OCC[C@H]2S1(=O)=O
InChIInChI=1S/C23H23ClFN5O3S/c1-22(2)21(26)30-23(12-25)16-10-15(3-4-17(16)33-8-6-18(23)34(22,31)32)29-20-19-13(5-7-27-20)9-14(24)11-28-19/h3-5,7,9-11,18H,6,8,12H2,1-2H3,(H2,26,30)(H,27,29)/t18-,23-/m1/s1
InChIKeyHSZNKRRRGMOLKO-WZONZLPQSA-N
MW503.99 g/mol
LogP3.91
Rot. Bonds3

About (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (PubChem CID 90308662) has the molecular formula C23H23ClFN5O3S and a molecular weight of 503.99 g/mol. Its IUPAC name is (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.

Molecular Properties

Compound Name(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
PubChem CID90308662
Molecular FormulaC23H23ClFN5O3S
Molecular Weight503.99 g/mol
Exact Mass503.12
IUPAC Name(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESCC1(C)C(N)=N[C@]2(CF)c3cc(Nc4nccc5cc(Cl)cnc45)ccc3OCC[C@H]2S1(=O)=O
InChIInChI=1S/C23H23ClFN5O3S/c1-22(2)21(26)30-23(12-25)16-10-15(3-4-17(16)33-8-6-18(23)34(22,31)32)29-20-19-13(5-7-27-20)9-14(24)11-28-19/h3-5,7,9-11,18H,6,8,12H2,1-2H3,(H2,26,30)(H,27,29)/t18-,23-/m1/s1
InChIKeyHSZNKRRRGMOLKO-WZONZLPQSA-N
XLogP3.91
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine with MolForge

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Related Compounds

10-N-(7-methoxypyrido[3,2-d]pyrimidin-4-yl)-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 123203192
(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine
CID 129075302
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118568246
(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,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
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 129050391
N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine
CID 118242006
(3R)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130421346
(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrido[3,4-b]pyrazin-5-yl]-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90308625
(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
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266556

Frequently Asked Questions

What is the IUPAC name of (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The IUPAC name of (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (CID 90308662) is (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.
What is the SMILES notation for (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The canonical SMILES for (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is CC1(C)C(N)=N[C@]2(CF)c3cc(Nc4nccc5cc(Cl)cnc45)ccc3OCC[C@H]2S1(=O)=O.
What is the InChIKey of (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The InChIKey is HSZNKRRRGMOLKO-WZONZLPQSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S/c1-22(2)21(26)30-23(12-25)16-10-15(3-4-17(16)33-8-6-18(23)34(22,31)32)29-20-19-13(5-7-27-20)9-14(24)11-28-19/h3-5,7,9-11,18H,6,8,12H2,1-2H3,(H2,26,30)(H,27,29)/t18-,23-/m1/s1.
What are the key properties of (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine has a molecular weight of 503.99 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is sourced from PubChem (CID 90308662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).