6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole

C31H26ClFN4O — CID 143997310

IUPAC6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole
SMILESC#Cc1cccc(-c2cc(=O)n(CC3CC3)c3cnc(C(F)c4ccc(Cl)cc4)cc23)c1.Cn1ccnc1
InChIInChI=1S/C27H20ClFN2O.C4H6N2/c1-2-17-4-3-5-20(12-17)22-14-26(32)31(16-18-6-7-18)25-15-30-24(13-23(22)25)27(29)19-8-10-21(28)11-9-19;1-6-3-2-5-4-6/h1,3-5,8-15,18,27H,6-7,16H2;2-4H,1H3
InChIKeyLBCPTTKJCKUMSR-UHFFFAOYSA-N
MW525.03 g/mol
LogP6.59
Rot. Bonds5

About 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole

6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole (PubChem CID 143997310) has the molecular formula C31H26ClFN4O and a molecular weight of 525.03 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole
PubChem CID143997310
Molecular FormulaC31H26ClFN4O
Molecular Weight525.03 g/mol
Exact Mass524.18
IUPAC Name6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole
SMILESC#Cc1cccc(-c2cc(=O)n(CC3CC3)c3cnc(C(F)c4ccc(Cl)cc4)cc23)c1.Cn1ccnc1
InChIInChI=1S/C27H20ClFN2O.C4H6N2/c1-2-17-4-3-5-20(12-17)22-14-26(32)31(16-18-6-7-18)25-15-30-24(13-23(22)25)27(29)19-8-10-21(28)11-9-19;1-6-3-2-5-4-6/h1,3-5,8-15,18,27H,6-7,16H2;2-4H,1H3
InChIKeyLBCPTTKJCKUMSR-UHFFFAOYSA-N
XLogP6.59
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole?
The IUPAC name of 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole (CID 143997310) is 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole.
What is the SMILES notation for 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole?
The canonical SMILES for 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole is C#Cc1cccc(-c2cc(=O)n(CC3CC3)c3cnc(C(F)c4ccc(Cl)cc4)cc23)c1.Cn1ccnc1.
What is the InChIKey of 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole?
The InChIKey is LBCPTTKJCKUMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O.C4H6N2/c1-2-17-4-3-5-20(12-17)22-14-26(32)31(16-18-6-7-18)25-15-30-24(13-23(22)25)27(29)19-8-10-21(28)11-9-19;1-6-3-2-5-4-6/h1,3-5,8-15,18,27H,6-7,16H2;2-4H,1H3.
What are the key properties of 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole?
6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole has a molecular weight of 525.03 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-fluoromethyl]-1-(cyclopropylmethyl)-4-(3-ethynylphenyl)-1,7-naphthyridin-2-one;1-methylimidazole is sourced from PubChem (CID 143997310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).