(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

C28H31N7O5S — CID 90308625

IUPAC(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
SMILESCc1cc(COc2cnc3c(Nc4ccc5c(c4)[C@@]4(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]4C[C@H](C)O5)nccc3n2)on1
InChIInChI=1S/C28H31N7O5S/c1-15-10-18(40-35-15)14-38-23-13-31-24-20(33-23)8-9-30-25(24)32-17-6-7-21-19(12-17)28(5)22(11-16(2)39-21)41(36,37)27(3,4)26(29)34-28/h6-10,12-13,16,22H,11,14H2,1-5H3,(H2,29,34)(H,30,32)/t16-,22+,28+/m0/s1
InChIKeyQPCFRZZPCXJOSB-ZDTSMMJXSA-N
MW577.67 g/mol
LogP3.96
Rot. Bonds5

About (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

(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 (PubChem CID 90308625) has the molecular formula C28H31N7O5S and a molecular weight of 577.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90308625
Molecular FormulaC28H31N7O5S
Molecular Weight577.67 g/mol
Exact Mass577.21
IUPAC Name(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
SMILESCc1cc(COc2cnc3c(Nc4ccc5c(c4)[C@@]4(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]4C[C@H](C)O5)nccc3n2)on1
InChIInChI=1S/C28H31N7O5S/c1-15-10-18(40-35-15)14-38-23-13-31-24-20(33-23)8-9-30-25(24)32-17-6-7-21-19(12-17)28(5)22(11-16(2)39-21)41(36,37)27(3,4)26(29)34-28/h6-10,12-13,16,22H,11,14H2,1-5H3,(H2,29,34)(H,30,32)/t16-,22+,28+/m0/s1
InChIKeyQPCFRZZPCXJOSB-ZDTSMMJXSA-N
XLogP3.96
TPSA167.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(COc2cnc3c(Nc4ccc5c(c4)[C@@]4(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]4C[C@H](C)O5)nccc3n2)on1.
What is the InChIKey of (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?
The InChIKey is QPCFRZZPCXJOSB-ZDTSMMJXSA-N. The full InChI is InChI=1S/C28H31N7O5S/c1-15-10-18(40-35-15)14-38-23-13-31-24-20(33-23)8-9-30-25(24)32-17-6-7-21-19(12-17)28(5)22(11-16(2)39-21)41(36,37)27(3,4)26(29)34-28/h6-10,12-13,16,22H,11,14H2,1-5H3,(H2,29,34)(H,30,32)/t16-,22+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.67 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90308625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).