8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one

C27H26ClFN4O2 — CID 170711937

IUPAC8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)cc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)cc2c(=O)n1C
InChIInChI=1S/C27H26ClFN4O2/c1-15-31-26-22(21-6-3-19(28)12-24(21)29)9-17(10-23(26)27(34)32(15)2)16-7-8-35-25(11-16)18-13-30-33(14-18)20-4-5-20/h3,6,9-10,12-14,16,20,25H,4-5,7-8,11H2,1-2H3/t16-,25+/m0/s1
InChIKeySPDUHPUEVDQLLK-IVCQMTBJSA-N
MW492.98 g/mol
LogP5.87
Rot. Bonds4

About 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one

8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one (PubChem CID 170711937) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one
PubChem CID170711937
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)cc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)cc2c(=O)n1C
InChIInChI=1S/C27H26ClFN4O2/c1-15-31-26-22(21-6-3-19(28)12-24(21)29)9-17(10-23(26)27(34)32(15)2)16-7-8-35-25(11-16)18-13-30-33(14-18)20-4-5-20/h3,6,9-10,12-14,16,20,25H,4-5,7-8,11H2,1-2H3/t16-,25+/m0/s1
InChIKeySPDUHPUEVDQLLK-IVCQMTBJSA-N
XLogP5.87
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one (CID 170711937) is 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)cc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)cc2c(=O)n1C.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one?
The InChIKey is SPDUHPUEVDQLLK-IVCQMTBJSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-15-31-26-22(21-6-3-19(28)12-24(21)29)9-17(10-23(26)27(34)32(15)2)16-7-8-35-25(11-16)18-13-30-33(14-18)20-4-5-20/h3,6,9-10,12-14,16,20,25H,4-5,7-8,11H2,1-2H3/t16-,25+/m0/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one?
8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one has a molecular weight of 492.98 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylquinazolin-4-one is sourced from PubChem (CID 170711937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).