benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane

C123H147Br4IN16O20S2 — CID 157204710

About benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane

benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane (PubChem CID 157204710) has the molecular formula C123H147Br4IN16O20S2 and a molecular weight of 2680.27 g/mol. Its IUPAC name is benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane.

Molecular Properties

• Compound Name: benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane
• PubChem CID: 157204710
• Molecular Formula: C123H147Br4IN16O20S2
• Molecular Weight: 2680.27 g/mol
• Exact Mass: 2674.62
• IUPAC Name: benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane
• SMILES: CC(C)(C)OC(=O)N1CCCc2ccc(Br)cc21.CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)c2ccc(Br)cc21.CN1CCN(C(=O)OCc2ccccc2)c2ccc(Br)cc21.COC(=O)c1ccc2c(c1)N(C)CCC2.COC(=O)c1ccc2c(c1)N(C)CCN2C(=O)OCc1ccccc1.C[C@@H]1OCC2(CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=C(OCc1ccccc1)N1CCNc2cc(Br)ccc21.S.S
• InChI: InChI=1S/C24H35IN6O4.C21H23BrN2O4.C19H20N2O4.C17H17BrN2O2.C16H15BrN2O2.C14H18BrNO2.C12H15NO2.2H2S/c1-15-19(28-22(32)35-23(2,3)4)24(14-34-15)8-10-30(11-9-24)16-13-26-18-20(25)29-31(21(18)27-16)17-7-5-6-12-33-17;1-21(2,3)28-20(26)24-12-11-23(17-10-9-16(22)13-18(17)24)19(25)27-14-15-7-5-4-6-8-15;1-20-10-11-21(19(23)25-13-14-6-4-3-5-7-14)16-9-8-15(12-17(16)20)18(22)24-2;1-19-9-10-20(15-8-7-14(18)11-16(15)19)17(21)22-12-13-5-3-2-4-6-13;17-13-6-7-15-14(10-13)18-8-9-19(15)16(20)21-11-12-4-2-1-3-5-12;1-14(2,3)18-13(17)16-8-4-5-10-6-7-11(15)9-12(10)16;1-13-7-3-4-9-5-6-10(8-11(9)13)12(14)15-2;;/h13,15,17,19H,5-12,14H2,1-4H3,(H,28,32);4-10,13H,11-12,14H2,1-3H3;3-9,12H,10-11,13H2,1-2H3;2-8,11H,9-10,12H2,1H3;1-7,10,18H,8-9,11H2;6-7,9H,4-5,8H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;2*1H2/t15-,17?,19+;;;;;;;;/m0......../s1
• InChIKey: ARFHIFSEUWNUQR-HNXUOERWSA-N
• XLogP: 26.72
• TPSA: 355.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2680.27
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane?

The IUPAC name of benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane (CID 157204710) is benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane.

What is the SMILES notation for benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane?

The canonical SMILES for benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCCc2ccc(Br)cc21.CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)c2ccc(Br)cc21.CN1CCN(C(=O)OCc2ccccc2)c2ccc(Br)cc21.COC(=O)c1ccc2c(c1)N(C)CCC2.COC(=O)c1ccc2c(c1)N(C)CCN2C(=O)OCc1ccccc1.C[C@@H]1OCC2(CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.O=C(OCc1ccccc1)N1CCNc2cc(Br)ccc21.S.S.

What is the InChIKey of benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane?

The InChIKey is ARFHIFSEUWNUQR-HNXUOERWSA-N. The full InChI is InChI=1S/C24H35IN6O4.C21H23BrN2O4.C19H20N2O4.C17H17BrN2O2.C16H15BrN2O2.C14H18BrNO2.C12H15NO2.2H2S/c1-15-19(28-22(32)35-23(2,3)4)24(14-34-15)8-10-30(11-9-24)16-13-26-18-20(25)29-31(21(18)27-16)17-7-5-6-12-33-17;1-21(2,3)28-20(26)24-12-11-23(17-10-9-16(22)13-18(17)24)19(25)27-14-15-7-5-4-6-8-15;1-20-10-11-21(19(23)25-13-14-6-4-3-5-7-14)16-9-8-15(12-17(16)20)18(22)24-2;1-19-9-10-20(15-8-7-14(18)11-16(15)19)17(21)22-12-13-5-3-2-4-6-13;17-13-6-7-15-14(10-13)18-8-9-19(15)16(20)21-11-12-4-2-1-3-5-12;1-14(2,3)18-13(17)16-8-4-5-10-6-7-11(15)9-12(10)16;1-13-7-3-4-9-5-6-10(8-11(9)13)12(14)15-2;;/h13,15,17,19H,5-12,14H2,1-4H3,(H,28,32);4-10,13H,11-12,14H2,1-3H3;3-9,12H,10-11,13H2,1-2H3;2-8,11H,9-10,12H2,1H3;1-7,10,18H,8-9,11H2;6-7,9H,4-5,8H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;2*1H2/t15-,17?,19+;;;;;;;;/m0......../s1.

What are the key properties of benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane?

benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane has a molecular weight of 2680.27 g/mol, XLogP of 26.72, 13 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate;benzyl 6-bromo-4-methyl-2,3-dihydroquinoxaline-1-carboxylate;1-O-benzyl 4-O-tert-butyl 6-bromo-2,3-dihydroquinoxaline-1,4-dicarboxylate;1-O-benzyl 6-O-methyl 4-methyl-2,3-dihydroquinoxaline-1,6-dicarboxylate;tert-butyl 7-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;sulfane is sourced from PubChem (CID 157204710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).