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

C21H25F2N3O2 — CID 73213949

IUPAC8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(C(F)F)cc21
InChIInChI=1S/C21H25F2N3O2/c1-11(2)7-13(24)10-28-18-9-17-15(8-16(18)20(22)23)14-5-6-25-12(3)19(14)21(27)26(17)4/h5-6,8-9,11,13,20H,7,10,24H2,1-4H3/t13-/m0/s1
InChIKeyAXHQXXMTZWZPDS-ZDUSSCGKSA-N
MW389.45 g/mol
LogP4.08
Rot. Bonds6

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

8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (PubChem CID 73213949) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
PubChem CID73213949
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(C(F)F)cc21
InChIInChI=1S/C21H25F2N3O2/c1-11(2)7-13(24)10-28-18-9-17-15(8-16(18)20(22)23)14-5-6-25-12(3)19(14)21(27)26(17)4/h5-6,8-9,11,13,20H,7,10,24H2,1-4H3/t13-/m0/s1
InChIKeyAXHQXXMTZWZPDS-ZDUSSCGKSA-N
XLogP4.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (CID 73213949) is 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is Cc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(C(F)F)cc21.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The InChIKey is AXHQXXMTZWZPDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-11(2)7-13(24)10-28-18-9-17-15(8-16(18)20(22)23)14-5-6-25-12(3)19(14)21(27)26(17)4/h5-6,8-9,11,13,20H,7,10,24H2,1-4H3/t13-/m0/s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one has a molecular weight of 389.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]-9-(difluoromethyl)-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 73213949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).