7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one

C24H25ClFN3O4 — CID 178097568

IUPAC7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(Cl)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C24H25ClFN3O4/c1-12-10-29(11-13(2)32-12)24(31)16-5-6-22(20(26)7-16)33-14(3)17-8-18-21(9-19(17)25)27-15(4)28-23(18)30/h5-9,12-14H,10-11H2,1-4H3,(H,27,28,30)/t12-,13+,14-/m0/s1
InChIKeyCNRBENXLTUSDHR-MJBXVCDLSA-N
MW473.93 g/mol
LogP4.41
Rot. Bonds4

About 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one

7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 178097568) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
PubChem CID178097568
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cc(Cl)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1
InChIInChI=1S/C24H25ClFN3O4/c1-12-10-29(11-13(2)32-12)24(31)16-5-6-22(20(26)7-16)33-14(3)17-8-18-21(9-19(17)25)27-15(4)28-23(18)30/h5-9,12-14H,10-11H2,1-4H3,(H,27,28,30)/t12-,13+,14-/m0/s1
InChIKeyCNRBENXLTUSDHR-MJBXVCDLSA-N
XLogP4.41
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one (CID 178097568) is 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one is Cc1nc2cc(Cl)c([C@H](C)Oc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is CNRBENXLTUSDHR-MJBXVCDLSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-12-10-29(11-13(2)32-12)24(31)16-5-6-22(20(26)7-16)33-14(3)17-8-18-21(9-19(17)25)27-15(4)28-23(18)30/h5-9,12-14H,10-11H2,1-4H3,(H,27,28,30)/t12-,13+,14-/m0/s1.
What are the key properties of 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 473.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 178097568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).