4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one

C17H13Cl2FN4O3 — CID 159211927

IUPAC4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C17H13Cl2FN4O3/c1-7(2)12-13(8(3)4-5-21-12)23-16-9(6-10(20)15(19)22-16)11(18)14(17(23)25)24(26)27/h4-7H,1-3H3
InChIKeyKQPCNPSWLNQSIH-UHFFFAOYSA-N
MW411.22 g/mol
LogP4.57
Rot. Bonds3

About 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one

4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one (PubChem CID 159211927) has the molecular formula C17H13Cl2FN4O3 and a molecular weight of 411.22 g/mol. Its IUPAC name is 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
PubChem CID159211927
Molecular FormulaC17H13Cl2FN4O3
Molecular Weight411.22 g/mol
Exact Mass410.03
IUPAC Name4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C17H13Cl2FN4O3/c1-7(2)12-13(8(3)4-5-21-12)23-16-9(6-10(20)15(19)22-16)11(18)14(17(23)25)24(26)27/h4-7H,1-3H3
InChIKeyKQPCNPSWLNQSIH-UHFFFAOYSA-N
XLogP4.57
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
The IUPAC name of 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one (CID 159211927) is 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one.
What is the SMILES notation for 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
The canonical SMILES for 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2cc(F)c(Cl)nc21.
What is the InChIKey of 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
The InChIKey is KQPCNPSWLNQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O3/c1-7(2)12-13(8(3)4-5-21-12)23-16-9(6-10(20)15(19)22-16)11(18)14(17(23)25)24(26)27/h4-7H,1-3H3.
What are the key properties of 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one has a molecular weight of 411.22 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one is sourced from PubChem (CID 159211927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).