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

C25H22ClF2N5O3 — CID 122624219

About 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-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-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one (PubChem CID 122624219) has the molecular formula C25H22ClF2N5O3 and a molecular weight of 513.93 g/mol. Its IUPAC name is 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-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-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one
• PubChem CID: 122624219
• Molecular Formula: C25H22ClF2N5O3
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.14
• IUPAC Name: 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-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(F)cccc5OC)c(Cl)cc24)NC(=O)NC3)CC1
• InChI: InChI=1S/C25H22ClF2N5O3/c1-3-18(34)32-7-9-33(10-8-32)23-13-11-15(26)19(20-16(27)5-4-6-17(20)36-2)21(28)22(13)30-24-14(23)12-29-25(35)31-24/h3-6,11H,1,7-10,12H2,2H3,(H2,29,30,31,35)
• InChIKey: KCIGYNKELOWIQJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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-methoxyphenyl)-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-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one (CID 122624219) is 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(F)cccc5OC)c(Cl)cc24)NC(=O)NC3)CC1.

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

The InChIKey is KCIGYNKELOWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O3/c1-3-18(34)32-7-9-33(10-8-32)23-13-11-15(26)19(20-16(27)5-4-6-17(20)36-2)21(28)22(13)30-24-14(23)12-29-25(35)31-24/h3-6,11H,1,7-10,12H2,2H3,(H2,29,30,31,35).

What are the key properties of 7-chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-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-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one has a molecular weight of 513.93 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 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-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-3,4-dihydro-1H-pyrimido[4,5-b]quinolin-2-one is sourced from PubChem (CID 122624219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).