5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one

C32H32ClFN6O2 — CID 168823887

About 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one

5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one (PubChem CID 168823887) has the molecular formula C32H32ClFN6O2 and a molecular weight of 587.10 g/mol. Its IUPAC name is 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one.

Molecular Properties

• Compound Name: 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one
• PubChem CID: 168823887
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.23
• IUPAC Name: 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(F)ccnc2CC4)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClFN6O2/c1-6-25(41)38-13-14-39(19(5)16-38)31-21-15-22(33)26-20(7-8-24-27(26)23(34)10-12-35-24)30(21)40(32(42)37-31)29-18(4)9-11-36-28(29)17(2)3/h6,9-12,15,17,19H,1,7-8,13-14,16H2,2-5H3/t19-/m0/s1
• InChIKey: YJYSSZXYCXGQOY-IBGZPJMESA-N
• XLogP: 5.39
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one?

The IUPAC name of 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one (CID 168823887) is 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one.

What is the SMILES notation for 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one?

The canonical SMILES for 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(F)ccnc2CC4)[C@@H](C)C1.

What is the InChIKey of 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one?

The InChIKey is YJYSSZXYCXGQOY-IBGZPJMESA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c1-6-25(41)38-13-14-39(19(5)16-38)31-21-15-22(33)26-20(7-8-24-27(26)23(34)10-12-35-24)30(21)40(32(42)37-31)29-18(4)9-11-36-28(29)17(2)3/h6,9-12,15,17,19H,1,7-8,13-14,16H2,2-5H3/t19-/m0/s1.

What are the key properties of 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one?

5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one has a molecular weight of 587.10 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-fluoro-10-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-11,12-dihydroquinolino[5,6-h]quinazolin-9-one is sourced from PubChem (CID 168823887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).