10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine

C₄₉H₈₂N₆O₂ — CID 155621713

About 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine

10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine (PubChem CID 155621713) has the molecular formula C₄₉H₈₂N₆O₂ and a molecular weight of 787.23 g/mol. Its IUPAC name is 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine.

Molecular Properties

• Compound Name: 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
• PubChem CID: 155621713
• Molecular Formula: C₄₉H₈₂N₆O₂
• Molecular Weight: 787.23 g/mol
• Exact Mass: 786.65
• IUPAC Name: 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine
• SMILES: C1CCC2C(C1)OC1CCCCC1N2C1CCC2C(C1)C1CC(N3C4CCCCC4OC4CCCCC43)CCC1N2C1CCC(N2CC(C3CCNNC3)C2)CC1
• InChI: InChI=1S/C49H82N6O2/c1-5-13-46-42(9-1)54(43-10-2-6-14-47(43)56-46)36-21-23-40-38(27-36)39-28-37(55-44-11-3-7-15-48(44)57-49-16-8-4-12-45(49)55)22-24-41(39)53(40)35-19-17-34(18-20-35)52-30-33(31-52)32-25-26-50-51-29-32/h32-51H,1-31H2
• InChIKey: FEYJMNZINPAJOR-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 55.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.23
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

The IUPAC name of 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine (CID 155621713) is 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine.

What is the SMILES notation for 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

The canonical SMILES for 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine is C1CCC2C(C1)OC1CCCCC1N2C1CCC2C(C1)C1CC(N3C4CCCCC4OC4CCCCC43)CCC1N2C1CCC(N2CC(C3CCNNC3)C2)CC1.

What is the InChIKey of 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

The InChIKey is FEYJMNZINPAJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82N6O2/c1-5-13-46-42(9-1)54(43-10-2-6-14-47(43)56-46)36-21-23-40-38(27-36)39-28-37(55-44-11-3-7-15-48(44)57-49-16-8-4-12-45(49)55)22-24-41(39)53(40)35-19-17-34(18-20-35)52-30-33(31-52)32-25-26-50-51-29-32/h32-51H,1-31H2.

What are the key properties of 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine?

10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine has a molecular weight of 787.23 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazin-10-yl)-9-[4-[3-(diazinan-4-yl)azetidin-1-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenoxazine is sourced from PubChem (CID 155621713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155621713 — identifiers, structure, computed properties (public domain)

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