7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one

C20H18ClFN4O2 — CID 153292244

IUPAC7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(O)c2cc(F)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O
InChIInChI=1S/C20H18ClFN4O2/c1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(22)18(21)25-19)17(27)15(23-5)20(26)28/h6-10,27H,1-4H3
InChIKeyWPKSEDRBGHSVAV-UHFFFAOYSA-N
MW400.84 g/mol
LogP5.08
Rot. Bonds3

About 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one

7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one (PubChem CID 153292244) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one
PubChem CID153292244
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(O)c2cc(F)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O
InChIInChI=1S/C20H18ClFN4O2/c1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(22)18(21)25-19)17(27)15(23-5)20(26)28/h6-10,27H,1-4H3
InChIKeyWPKSEDRBGHSVAV-UHFFFAOYSA-N
XLogP5.08
TPSA72.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 140956840
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235786
4-((2S,5R,M)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 138461122
(M)-4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 138461128
(M)-6-Chloro-7-(4,5-difluoro-2-hydroxy-phenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292622
6-Chloro-1-(2,4-diisopropyl-3-pyridyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluoro-6-hydroxy-phenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292711
3-Butyl-4-hydroxy-1-pyridin-3-yl-1,8-naphthyridin-2-one
CID 54712147
N-(6-chloro-3-pyridinyl)-4-hydroxy-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxamide
CID 54722017
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-fluorophenyl)-1-methyl-1,8-naphthyridin-2-one
CID 46205582
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-fluoro-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one
CID 59334718
6-Chloro-4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 69089441
6-[(4-Chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-fluorophenyl)-1-methyl-1,8-naphthyridin-2-one
CID 75147733

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
The IUPAC name of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one (CID 153292244) is 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
The canonical SMILES for 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one is [C-]#[N+]c1c(O)c2cc(F)c(Cl)nc2n(-c2c(C(C)C)ccnc2C(C)C)c1=O.
What is the InChIKey of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
The InChIKey is WPKSEDRBGHSVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-9(2)11-6-7-24-14(10(3)4)16(11)26-19-12(8-13(22)18(21)25-19)17(27)15(23-5)20(26)28/h6-10,27H,1-4H3.
What are the key properties of 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one has a molecular weight of 400.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one is sourced from PubChem (CID 153292244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).