(6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine

C₁₁₀H₇₈Br₂Cl₄F₂N₆O₅S₂ — CID 158085130

About (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine

(6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 158085130) has the molecular formula C₁₁₀H₇₈Br₂Cl₄F₂N₆O₅S₂ and a molecular weight of 1967.62 g/mol. Its IUPAC name is (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 158085130
• Molecular Formula: C₁₁₀H₇₈Br₂Cl₄F₂N₆O₅S₂
• Molecular Weight: 1967.62 g/mol
• Exact Mass: 1962.26
• IUPAC Name: (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: Cc1cc(F)c2c(c1)O[C@@H](c1ccc(C3CC3)s1)n1c-2cc2cc(Cl)ccc21.Cc1cc(F)c2c(c1)O[C@@H](c1cnc(C3CC3)s1)n1c-2cc2cc(Cl)ccc21.Cc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Br)ccc21.Cc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Cl)ccc21.Clc1ccc2c(c1)cc1n2[C@H](c2ccccc2)Oc2cc(Br)ccc2-1
• InChI: InChI=1S/C23H17ClFNOS.C22H16BrNO.C22H16ClFN2OS.C22H16ClNO.C21H13BrClNO/c1-12-8-16(25)22-18-11-14-10-15(24)4-5-17(14)26(18)23(27-19(22)9-12)21-7-6-20(28-21)13-2-3-13;1-14-7-9-18-20-13-16-12-17(23)8-10-19(16)24(20)22(25-21(18)11-14)15-5-3-2-4-6-15;1-11-6-15(24)20-17-9-13-8-14(23)4-5-16(13)26(17)22(27-18(20)7-11)19-10-25-21(28-19)12-2-3-12;1-14-7-9-18-20-13-16-12-17(23)8-10-19(16)24(20)22(25-21(18)11-14)15-5-3-2-4-6-15;22-15-6-8-17-19-11-14-10-16(23)7-9-18(14)24(19)21(25-20(17)12-15)13-4-2-1-3-5-13/h4-11,13,23H,2-3H2,1H3;2-13,22H,1H3;4-10,12,22H,2-3H2,1H3;2-13,22H,1H3;1-12,21H/t23-;3*22-;21-/m00000/s1
• InChIKey: FNKQGPWIXMUTPJ-GVPJWNFRSA-N
• XLogP: 33.16
• TPSA: 83.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.62
LogP ≤ 5	33.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine (CID 158085130) is (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine.

What is the SMILES notation for (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?

The canonical SMILES for (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine is Cc1cc(F)c2c(c1)O[C@@H](c1ccc(C3CC3)s1)n1c-2cc2cc(Cl)ccc21.Cc1cc(F)c2c(c1)O[C@@H](c1cnc(C3CC3)s1)n1c-2cc2cc(Cl)ccc21.Cc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Br)ccc21.Cc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Cl)ccc21.Clc1ccc2c(c1)cc1n2[C@H](c2ccccc2)Oc2cc(Br)ccc2-1.

What is the InChIKey of (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?

The InChIKey is FNKQGPWIXMUTPJ-GVPJWNFRSA-N. The full InChI is InChI=1S/C23H17ClFNOS.C22H16BrNO.C22H16ClFN2OS.C22H16ClNO.C21H13BrClNO/c1-12-8-16(25)22-18-11-14-10-15(24)4-5-17(14)26(18)23(27-19(22)9-12)21-7-6-20(28-21)13-2-3-13;1-14-7-9-18-20-13-16-12-17(23)8-10-19(16)24(20)22(25-21(18)11-14)15-5-3-2-4-6-15;1-11-6-15(24)20-17-9-13-8-14(23)4-5-16(13)26(17)22(27-18(20)7-11)19-10-25-21(28-19)12-2-3-12;1-14-7-9-18-20-13-16-12-17(23)8-10-19(16)24(20)22(25-21(18)11-14)15-5-3-2-4-6-15;22-15-6-8-17-19-11-14-10-16(23)7-9-18(14)24(19)21(25-20(17)12-15)13-4-2-1-3-5-13/h4-11,13,23H,2-3H2,1H3;2-13,22H,1H3;4-10,12,22H,2-3H2,1H3;2-13,22H,1H3;1-12,21H/t23-;3*22-;21-/m00000/s1.

What are the key properties of (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?

(6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 1967.62 g/mol, XLogP of 33.16, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 158085130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158085130 — identifiers, structure, computed properties (public domain)

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