6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one

C50H55BrN6O10 — CID 161416972

About 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one

6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 161416972) has the molecular formula C50H55BrN6O10 and a molecular weight of 979.93 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one
• PubChem CID: 161416972
• Molecular Formula: C50H55BrN6O10
• Molecular Weight: 979.93 g/mol
• Exact Mass: 978.32
• IUPAC Name: 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1ccc2c3c(ccc2n1)OC[C@H](CN)O3.Cc1ccc2c3c(ccc2n1)OC[C@H](CNCCCCOc1ccc2c(c1)NC(=O)CO2)O3.O=C1COc2ccc(OCCCCBr)cc2N1
• InChI: InChI=1S/C25H27N3O5.C13H14N2O2.C12H14BrNO3/c1-16-4-6-19-20(27-16)7-9-23-25(19)33-18(14-31-23)13-26-10-2-3-11-30-17-5-8-22-21(12-17)28-24(29)15-32-22;1-8-2-3-10-11(15-8)4-5-12-13(10)17-9(6-14)7-16-12;13-5-1-2-6-16-9-3-4-11-10(7-9)14-12(15)8-17-11/h4-9,12,18,26H,2-3,10-11,13-15H2,1H3,(H,28,29);2-5,9H,6-7,14H2,1H3;3-4,7H,1-2,5-6,8H2,(H,14,15)/t18-;9-;/m00./s1
• InChIKey: VWFCGVJPVPRAJH-WDCSINNYSA-N
• XLogP: 7.68
• TPSA: 195.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.93
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one (CID 161416972) is 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one is Cc1ccc2c3c(ccc2n1)OC[C@H](CN)O3.Cc1ccc2c3c(ccc2n1)OC[C@H](CNCCCCOc1ccc2c(c1)NC(=O)CO2)O3.O=C1COc2ccc(OCCCCBr)cc2N1.

What is the InChIKey of 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one?

The InChIKey is VWFCGVJPVPRAJH-WDCSINNYSA-N. The full InChI is InChI=1S/C25H27N3O5.C13H14N2O2.C12H14BrNO3/c1-16-4-6-19-20(27-16)7-9-23-25(19)33-18(14-31-23)13-26-10-2-3-11-30-17-5-8-22-21(12-17)28-24(29)15-32-22;1-8-2-3-10-11(15-8)4-5-12-13(10)17-9(6-14)7-16-12;13-5-1-2-6-16-9-3-4-11-10(7-9)14-12(15)8-17-11/h4-9,12,18,26H,2-3,10-11,13-15H2,1H3,(H,28,29);2-5,9H,6-7,14H2,1H3;3-4,7H,1-2,5-6,8H2,(H,14,15)/t18-;9-;/m00./s1.

What are the key properties of 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one?

6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 979.93 g/mol, XLogP of 7.68, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromobutoxy)-4H-1,4-benzoxazin-3-one;[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methanamine;6-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]butoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 161416972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).