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

C23H26N6O4S — CID 123203192

IUPAC10-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
SMILESCOc1cnc2c(Nc3ccc4c(c3)C3(C)N=C(N)C(C)(C)S(=O)(=O)C3CCO4)ncnc2c1
InChIInChI=1S/C23H26N6O4S/c1-22(2)21(24)29-23(3)15-9-13(5-6-17(15)33-8-7-18(23)34(22,30)31)28-20-19-16(26-12-27-20)10-14(32-4)11-25-19/h5-6,9-12,18H,7-8H2,1-4H3,(H2,24,29)(H,26,27,28)
InChIKeyMHDNZNUIMQQDJV-UHFFFAOYSA-N
MW482.57 g/mol
LogP2.71
Rot. Bonds3

About 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

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 (PubChem CID 123203192) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID123203192
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name10-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
SMILESCOc1cnc2c(Nc3ccc4c(c3)C3(C)N=C(N)C(C)(C)S(=O)(=O)C3CCO4)ncnc2c1
InChIInChI=1S/C23H26N6O4S/c1-22(2)21(24)29-23(3)15-9-13(5-6-17(15)33-8-7-18(23)34(22,30)31)28-20-19-16(26-12-27-20)10-14(32-4)11-25-19/h5-6,9-12,18H,7-8H2,1-4H3,(H2,24,29)(H,26,27,28)
InChIKeyMHDNZNUIMQQDJV-UHFFFAOYSA-N
XLogP2.71
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
(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
(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
(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
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
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl)-5-methoxy-3-methylpyridine-2-carboxamide
CID 123485390
N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]pyridine-2-carboxamide
CID 121264054
(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
8-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridin-3-ol
CID 136933087
(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
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
CID 130365603
N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
CID 77107285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc2c(Nc3ccc4c(c3)C3(C)N=C(N)C(C)(C)S(=O)(=O)C3CCO4)ncnc2c1.
What is the InChIKey of 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?
The InChIKey is MHDNZNUIMQQDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-22(2)21(24)29-23(3)15-9-13(5-6-17(15)33-8-7-18(23)34(22,30)31)28-20-19-16(26-12-27-20)10-14(32-4)11-25-19/h5-6,9-12,18H,7-8H2,1-4H3,(H2,24,29)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 482.57 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123203192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).