6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one

C27H27ClFN3O2 — CID 146235270

IUPAC6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one
SMILESC=CC(=O)N1CC=C(c2cc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H27ClFN3O2/c1-5-23(33)31-12-10-17(11-13-31)19-15-24(34)32(16-27(2,3)4)26-20(19)14-21(28)25(30-26)18-8-6-7-9-22(18)29/h5-10,14-15H,1,11-13,16H2,2-4H3
InChIKeyRBSFGZBEMQGHCH-UHFFFAOYSA-N
MW479.98 g/mol
LogP5.70
Rot. Bonds4

About 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one

6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one (PubChem CID 146235270) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one
PubChem CID146235270
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC Name6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one
SMILESC=CC(=O)N1CC=C(c2cc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H27ClFN3O2/c1-5-23(33)31-12-10-17(11-13-31)19-15-24(34)32(16-27(2,3)4)26-20(19)14-21(28)25(30-26)18-8-6-7-9-22(18)29/h5-10,14-15H,1,11-13,16H2,2-4H3
InChIKeyRBSFGZBEMQGHCH-UHFFFAOYSA-N
XLogP5.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one with MolForge

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Related Compounds

tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 146235274
2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164515233
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235206
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
CID 153292230
6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235154
6-chloro-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-(2-fluorophenyl)-3-isocyano-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
CID 147966826
1-(2-tert-butyl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170280562
tert-butyl (2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292984
6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254424
methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate
CID 146254426
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 146235000
1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235968

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one?
The IUPAC name of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one (CID 146235270) is 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one?
The canonical SMILES for 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one is C=CC(=O)N1CC=C(c2cc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one?
The InChIKey is RBSFGZBEMQGHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-5-23(33)31-12-10-17(11-13-31)19-15-24(34)32(16-27(2,3)4)26-20(19)14-21(28)25(30-26)18-8-6-7-9-22(18)29/h5-10,14-15H,1,11-13,16H2,2-4H3.
What are the key properties of 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one?
6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one has a molecular weight of 479.98 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 146235270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).