7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one

C24H20ClF2N5O3 — CID 137147979

About 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one

7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one (PubChem CID 137147979) has the molecular formula C24H20ClF2N5O3 and a molecular weight of 499.91 g/mol. Its IUPAC name is 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one.

Molecular Properties

• Compound Name: 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one
• PubChem CID: 137147979
• Molecular Formula: C24H20ClF2N5O3
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.12
• IUPAC Name: 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one
• SMILES: C=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)NC(=O)NC3)CC1
• InChI: InChI=1S/C24H20ClF2N5O3/c1-2-17(34)31-6-8-32(9-7-31)22-12-10-14(25)18(19-15(26)4-3-5-16(19)33)20(27)21(12)29-23-13(22)11-28-24(35)30-23/h2-5,10,33H,1,6-9,11H2,(H2,28,29,30,35)
• InChIKey: NUVYQMDTVYSHEP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one?

The IUPAC name of 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one (CID 137147979) is 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one.

What is the SMILES notation for 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one?

The canonical SMILES for 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one is C=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)NC(=O)NC3)CC1.

What is the InChIKey of 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one?

The InChIKey is NUVYQMDTVYSHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O3/c1-2-17(34)31-6-8-32(9-7-31)22-12-10-14(25)18(19-15(26)4-3-5-16(19)33)20(27)21(12)29-23-13(22)11-28-24(35)30-23/h2-5,10,33H,1,6-9,11H2,(H2,28,29,30,35).

What are the key properties of 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one?

7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one has a molecular weight of 499.91 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one is sourced from PubChem (CID 137147979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).