8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

C51H58Cl2F2N6O7 — CID 159955957

About 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (PubChem CID 159955957) has the molecular formula C51H58Cl2F2N6O7 and a molecular weight of 975.96 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• PubChem CID: 159955957
• Molecular Formula: C51H58Cl2F2N6O7
• Molecular Weight: 975.96 g/mol
• Exact Mass: 974.37
• IUPAC Name: 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• SMILES: COc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(Cl)c(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(F)c32)cc1.Cc1nccc2c1c(=O)[nH]c1c(F)c(OC[C@@H](N)CC(C)C)c(Cl)cc12
• InChI: InChI=1S/C32H37ClFN3O5.C19H21ClFN3O2/c1-18(2)14-21(36-31(39)42-32(4,5)6)17-41-29-25(33)15-24-23-12-13-35-19(3)26(23)30(38)37(28(24)27(29)34)16-20-8-10-22(40-7)11-9-20;1-9(2)6-11(22)8-26-18-14(20)7-13-12-4-5-23-10(3)15(12)19(25)24-17(13)16(18)21/h8-13,15,18,21H,14,16-17H2,1-7H3,(H,36,39);4-5,7,9,11H,6,8,22H2,1-3H3,(H,24,25)/t21-;11-/m00/s1
• InChIKey: OCSIJRCDKTYLGG-HVQSJCEUSA-N
• XLogP: 10.96
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.96
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (CID 159955957) is 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is COc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(Cl)c(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(F)c32)cc1.Cc1nccc2c1c(=O)[nH]c1c(F)c(OC[C@@H](N)CC(C)C)c(Cl)cc12.

What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The InChIKey is OCSIJRCDKTYLGG-HVQSJCEUSA-N. The full InChI is InChI=1S/C32H37ClFN3O5.C19H21ClFN3O2/c1-18(2)14-21(36-31(39)42-32(4,5)6)17-41-29-25(33)15-24-23-12-13-35-19(3)26(23)30(38)37(28(24)27(29)34)16-20-8-10-22(40-7)11-9-20;1-9(2)6-11(22)8-26-18-14(20)7-13-12-4-5-23-10(3)15(12)19(25)24-17(13)16(18)21/h8-13,15,18,21H,14,16-17H2,1-7H3,(H,36,39);4-5,7,9,11H,6,8,22H2,1-3H3,(H,24,25)/t21-;11-/m00/s1.

What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate has a molecular weight of 975.96 g/mol, XLogP of 10.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-2-amino-4-methylpentoxy]-9-chloro-7-fluoro-4-methyl-6H-benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[9-chloro-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 159955957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).