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

C32H31ClFN5O3 — CID 168823802

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

11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one (PubChem CID 168823802) has the molecular formula C32H31ClFN5O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one.

Molecular Properties

• Compound Name: 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one
• PubChem CID: 168823802
• Molecular Formula: C32H31ClFN5O3
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.21
• IUPAC Name: 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(F)cccc2CO4)[C@@H](C)C1
• InChI: InChI=1S/C32H31ClFN5O3/c1-6-24(40)37-12-13-38(19(5)15-37)31-21-14-22(33)26-25-20(8-7-9-23(25)34)16-42-30(26)29(21)39(32(41)36-31)28-18(4)10-11-35-27(28)17(2)3/h6-11,14,17,19H,1,12-13,15-16H2,2-5H3/t19-/m0/s1
• InChIKey: IAWCRSGFZXPYJR-IBGZPJMESA-N
• XLogP: 5.79
• 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	588.08
LogP ≤ 5	5.79
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-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one?

The IUPAC name of 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one (CID 168823802) is 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one?

The canonical SMILES for 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-c2c(F)cccc2CO4)[C@@H](C)C1.

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

The InChIKey is IAWCRSGFZXPYJR-IBGZPJMESA-N. The full InChI is InChI=1S/C32H31ClFN5O3/c1-6-24(40)37-12-13-38(19(5)15-37)31-21-14-22(33)26-25-20(8-7-9-23(25)34)16-42-30(26)29(21)39(32(41)36-31)28-18(4)10-11-35-27(28)17(2)3/h6-11,14,17,19H,1,12-13,15-16H2,2-5H3/t19-/m0/s1.

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

11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one has a molecular weight of 588.08 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-10-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6H-isochromeno[4,3-h]quinazolin-3-one is sourced from PubChem (CID 168823802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).