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

C31H29ClF2N6O3 — CID 168823918

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

4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one (PubChem CID 168823918) has the molecular formula C31H29ClF2N6O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one.

Molecular Properties

• Compound Name: 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
• PubChem CID: 168823918
• Molecular Formula: C31H29ClF2N6O3
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.20
• IUPAC Name: 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3nccnc3C(C)(C)C)c3c4c(c(Cl)cc23)-c2c(ccc(F)c2F)CO4)[C@@H](C)C1
• InChI: InChI=1S/C31H29ClF2N6O3/c1-6-21(41)38-11-12-39(16(2)14-38)28-18-13-19(32)23-22-17(7-8-20(33)24(22)34)15-43-26(23)25(18)40(30(42)37-28)29-27(31(3,4)5)35-9-10-36-29/h6-10,13,16H,1,11-12,14-15H2,2-5H3/t16-/m0/s1
• InChIKey: BLFJEICBWWJUSL-INIZCTEOSA-N
• XLogP: 5.19
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one (CID 168823918) is 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one.

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

The canonical SMILES for 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3nccnc3C(C)(C)C)c3c4c(c(Cl)cc23)-c2c(ccc(F)c2F)CO4)[C@@H](C)C1.

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

The InChIKey is BLFJEICBWWJUSL-INIZCTEOSA-N. The full InChI is InChI=1S/C31H29ClF2N6O3/c1-6-21(41)38-11-12-39(16(2)14-38)28-18-13-19(32)23-22-17(7-8-20(33)24(22)34)15-43-26(23)25(18)40(30(42)37-28)29-27(31(3,4)5)35-9-10-36-29/h6-10,13,16H,1,11-12,14-15H2,2-5H3/t16-/m0/s1.

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

4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one has a molecular weight of 607.06 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butylpyrazin-2-yl)-11-chloro-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one is sourced from PubChem (CID 168823918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).