8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one

C45H49F3N6O4 — CID 159544300

IUPAC8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one
SMILESCC(C)C[C@H](N)COc1cc2c(cc1-c1ccc(F)cc1)c1ccncc1c(=O)n2C.CC(C)C[C@H](N)COc1ccc2c3ccnc(C(F)F)c3c(=O)n(C)c2c1
InChIInChI=1S/C25H26FN3O2.C20H23F2N3O2/c1-15(2)10-18(27)14-31-24-12-23-21(11-20(24)16-4-6-17(26)7-5-16)19-8-9-28-13-22(19)25(30)29(23)3;1-11(2)8-12(23)10-27-13-4-5-14-15-6-7-24-18(19(21)22)17(15)20(26)25(3)16(14)9-13/h4-9,11-13,15,18H,10,14,27H2,1-3H3;4-7,9,11-12,19H,8,10,23H2,1-3H3/t18-;12-/m00/s1
InChIKeyMEPIEBUHEFAJDF-NFSZIDIXSA-N
MW794.92 g/mol
LogP8.42
Rot. Bonds12

About 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one

8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one (PubChem CID 159544300) has the molecular formula C45H49F3N6O4 and a molecular weight of 794.92 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one
PubChem CID159544300
Molecular FormulaC45H49F3N6O4
Molecular Weight794.92 g/mol
Exact Mass794.38
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one
SMILESCC(C)C[C@H](N)COc1cc2c(cc1-c1ccc(F)cc1)c1ccncc1c(=O)n2C.CC(C)C[C@H](N)COc1ccc2c3ccnc(C(F)F)c3c(=O)n(C)c2c1
InChIInChI=1S/C25H26FN3O2.C20H23F2N3O2/c1-15(2)10-18(27)14-31-24-12-23-21(11-20(24)16-4-6-17(26)7-5-16)19-8-9-28-13-22(19)25(30)29(23)3;1-11(2)8-12(23)10-27-13-4-5-14-15-6-7-24-18(19(21)22)17(15)20(26)25(3)16(14)9-13/h4-9,11-13,15,18H,10,14,27H2,1-3H3;4-7,9,11-12,19H,8,10,23H2,1-3H3/t18-;12-/m00/s1
InChIKeyMEPIEBUHEFAJDF-NFSZIDIXSA-N
XLogP8.42
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.92
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one (CID 159544300) is 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one is CC(C)C[C@H](N)COc1cc2c(cc1-c1ccc(F)cc1)c1ccncc1c(=O)n2C.CC(C)C[C@H](N)COc1ccc2c3ccnc(C(F)F)c3c(=O)n(C)c2c1.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one?
The InChIKey is MEPIEBUHEFAJDF-NFSZIDIXSA-N. The full InChI is InChI=1S/C25H26FN3O2.C20H23F2N3O2/c1-15(2)10-18(27)14-31-24-12-23-21(11-20(24)16-4-6-17(26)7-5-16)19-8-9-28-13-22(19)25(30)29(23)3;1-11(2)8-12(23)10-27-13-4-5-14-15-6-7-24-18(19(21)22)17(15)20(26)25(3)16(14)9-13/h4-9,11-13,15,18H,10,14,27H2,1-3H3;4-7,9,11-12,19H,8,10,23H2,1-3H3/t18-;12-/m00/s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one?
8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one has a molecular weight of 794.92 g/mol, XLogP of 8.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]-4-(difluoromethyl)-6-methylbenzo[c][2,7]naphthyridin-5-one;8-[(2S)-2-amino-4-methylpentoxy]-9-(4-fluorophenyl)-6-methylbenzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 159544300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).