11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one

C31H26ClF2N5O3 — CID 168823775

About 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one

11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one (PubChem CID 168823775) has the molecular formula C31H26ClF2N5O3 and a molecular weight of 590.03 g/mol. Its IUPAC name is 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one.

Molecular Properties

• Compound Name: 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one
• PubChem CID: 168823775
• Molecular Formula: C31H26ClF2N5O3
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.17
• IUPAC Name: 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(=C)C)c3c4c(c(Cl)cc23)-c2c(ccc(F)c2F)CO4)[C@@H](C)C1
• InChI: InChI=1S/C31H26ClF2N5O3/c1-5-23(40)37-11-12-38(17(4)14-37)30-20-13-21(32)25-24-18(8-9-22(33)26(24)34)15-42-28(25)27(20)39(31(41)36-30)29-19(16(2)3)7-6-10-35-29/h5-10,13,17H,1-2,11-12,14-15H2,3-4H3/t17-/m0/s1
• InChIKey: GJMUMYPYLFXMSU-KRWDZBQOSA-N
• XLogP: 5.53
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	5.53
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 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one?

The IUPAC name of 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one (CID 168823775) is 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one.

What is the SMILES notation for 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one?

The canonical SMILES for 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(=C)C)c3c4c(c(Cl)cc23)-c2c(ccc(F)c2F)CO4)[C@@H](C)C1.

What is the InChIKey of 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one?

The InChIKey is GJMUMYPYLFXMSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H26ClF2N5O3/c1-5-23(40)37-11-12-38(17(4)14-37)30-20-13-21(32)25-24-18(8-9-22(33)26(24)34)15-42-28(25)27(20)39(31(41)36-30)29-19(16(2)3)7-6-10-35-29/h5-10,13,17H,1-2,11-12,14-15H2,3-4H3/t17-/m0/s1.

What are the key properties of 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one?

11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one has a molecular weight of 590.03 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-4-(3-prop-1-en-2-yl-2-pyridinyl)-6H-isochromeno[4,3-h]quinazolin-3-one is sourced from PubChem (CID 168823775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).