(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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

C27H29N7O5S — CID 77107286

IUPAC(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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
SMILESC[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4nc(OCc5ncco5)cnc34)ccc2O1
InChIInChI=1S/C27H29N7O5S/c1-15-11-20-27(4,34-25(28)26(2,3)40(20,35)36)17-12-16(5-6-19(17)39-15)32-24-23-18(7-8-30-24)33-21(13-31-23)38-14-22-29-9-10-37-22/h5-10,12-13,15,20H,11,14H2,1-4H3,(H2,28,34)(H,30,32)/t15-,20+,27+/m0/s1
InChIKeyXDYMPTGDVLJWMU-LSJIGCQOSA-N
MW563.64 g/mol
LogP3.65
Rot. Bonds5

About (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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 77107286) has the molecular formula C27H29N7O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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 CID77107286
Molecular FormulaC27H29N7O5S
Molecular Weight563.64 g/mol
Exact Mass563.20
IUPAC Name(4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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
SMILESC[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4nc(OCc5ncco5)cnc34)ccc2O1
InChIInChI=1S/C27H29N7O5S/c1-15-11-20-27(4,34-25(28)26(2,3)40(20,35)36)17-12-16(5-6-19(17)39-15)32-24-23-18(7-8-30-24)33-21(13-31-23)38-14-22-29-9-10-37-22/h5-10,12-13,15,20H,11,14H2,1-4H3,(H2,28,34)(H,30,32)/t15-,20+,27+/m0/s1
InChIKeyXDYMPTGDVLJWMU-LSJIGCQOSA-N
XLogP3.65
TPSA167.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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 77107286) is (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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 C[C@H]1C[C@@H]2[C@](C)(N=C(N)C(C)(C)S2(=O)=O)c2cc(Nc3nccc4nc(OCc5ncco5)cnc34)ccc2O1.
What is the InChIKey of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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 XDYMPTGDVLJWMU-LSJIGCQOSA-N. The full InChI is InChI=1S/C27H29N7O5S/c1-15-11-20-27(4,34-25(28)26(2,3)40(20,35)36)17-12-16(5-6-19(17)39-15)32-24-23-18(7-8-30-24)33-21(13-31-23)38-14-22-29-9-10-37-22/h5-10,12-13,15,20H,11,14H2,1-4H3,(H2,28,34)(H,30,32)/t15-,20+,27+/m0/s1.
What are the key properties of (4aR,6S,11bR)-3,3,6,11b-tetramethyl-10-N-[2-(1,3-oxazol-2-ylmethoxy)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-(1,3-oxazol-2-ylmethoxy)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 563.64 g/mol, XLogP of 3.65, 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-(1,3-oxazol-2-ylmethoxy)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 77107286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).