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

C30H27ClF2N6O3 — CID 168823906

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

11-chloro-4-(2-cyclobutylpyrazol-3-yl)-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one (PubChem CID 168823906) has the molecular formula C30H27ClF2N6O3 and a molecular weight of 593.03 g/mol. Its IUPAC name is 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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: 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
• PubChem CID: 168823906
• Molecular Formula: C30H27ClF2N6O3
• Molecular Weight: 593.03 g/mol
• Exact Mass: 592.18
• IUPAC Name: 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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(-c3ccnn3C3CCC3)c3c4c(c(Cl)cc23)-c2c(ccc(F)c2F)CO4)[C@@H](C)C1
• InChI: InChI=1S/C30H27ClF2N6O3/c1-3-23(40)36-11-12-37(16(2)14-36)29-19-13-20(31)25-24-17(7-8-21(32)26(24)33)15-42-28(25)27(19)38(30(41)35-29)22-9-10-34-39(22)18-5-4-6-18/h3,7-10,13,16,18H,1,4-6,11-12,14-15H2,2H3/t16-/m0/s1
• InChIKey: NLHVUCHCALRKKT-INIZCTEOSA-N
• XLogP: 5.02
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.03
LogP ≤ 5	5.02
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 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-9,10-difluoro-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one (CID 168823906) is 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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(-c3ccnn3C3CCC3)c3c4c(c(Cl)cc23)-c2c(ccc(F)c2F)CO4)[C@@H](C)C1.

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

The InChIKey is NLHVUCHCALRKKT-INIZCTEOSA-N. The full InChI is InChI=1S/C30H27ClF2N6O3/c1-3-23(40)36-11-12-37(16(2)14-36)29-19-13-20(31)25-24-17(7-8-21(32)26(24)33)15-42-28(25)27(19)38(30(41)35-29)22-9-10-34-39(22)18-5-4-6-18/h3,7-10,13,16,18H,1,4-6,11-12,14-15H2,2H3/t16-/m0/s1.

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

11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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 593.03 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-4-(2-cyclobutylpyrazol-3-yl)-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 168823906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).