2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C48H62FN9O5 — CID 123168800

About 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 123168800) has the molecular formula C48H62FN9O5 and a molecular weight of 864.08 g/mol. Its IUPAC name is 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 123168800
• Molecular Formula: C48H62FN9O5
• Molecular Weight: 864.08 g/mol
• Exact Mass: 863.49
• IUPAC Name: 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(OC)c3)OC3=C2C(F)CC(c2cnc(C4CCCN4C(=O)C(N)C(C)C)[nH]2)=C3)[nH]1)C(O)C(NCOC)C(C)C
• InChI: InChI=1S/C48H62FN9O5/c1-8-16-56(47(60)44(28(4)5)53-26-61-6)25-41-51-23-35(54-41)29-14-15-37-32(18-29)21-39-42-34(49)20-31(22-40(42)63-48(58(37)39)30-11-9-12-33(19-30)62-7)36-24-52-45(55-36)38-13-10-17-57(38)46(59)43(50)27(2)3/h9,11-12,14-15,18-19,21-24,27-28,34,38,43-44,47-48,53,60H,8,10,13,16-17,20,25-26,50H2,1-7H3,(H,51,54)(H,52,55)
• InChIKey: ZMOYKIYAEQRQTQ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 171.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.08
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 123168800) is 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CCCN(Cc1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(OC)c3)OC3=C2C(F)CC(c2cnc(C4CCCN4C(=O)C(N)C(C)C)[nH]2)=C3)[nH]1)C(O)C(NCOC)C(C)C.

What is the InChIKey of 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is ZMOYKIYAEQRQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62FN9O5/c1-8-16-56(47(60)44(28(4)5)53-26-61-6)25-41-51-23-35(54-41)29-14-15-37-32(18-29)21-39-42-34(49)20-31(22-40(42)63-48(58(37)39)30-11-9-12-33(19-30)62-7)36-24-52-45(55-36)38-13-10-17-57(38)46(59)43(50)27(2)3/h9,11-12,14-15,18-19,21-24,27-28,34,38,43-44,47-48,53,60H,8,10,13,16-17,20,25-26,50H2,1-7H3,(H,51,54)(H,52,55).

What are the key properties of 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 864.08 g/mol, XLogP of 7.27, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[5-[1-fluoro-10-[2-[[[1-hydroxy-2-(methoxymethylamino)-3-methylbutyl]-propylamino]methyl]-1H-imidazol-5-yl]-6-(3-methoxyphenyl)-2,6-dihydro-1H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 123168800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).