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

C24H26ClN3O4 — CID 178098297

IUPAC7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]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)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H26ClN3O4/c1-13-11-28(12-14(2)31-13)24(30)17-5-7-18(8-6-17)32-15(3)19-9-20-22(10-21(19)25)26-16(4)27-23(20)29/h5-10,13-15H,11-12H2,1-4H3,(H,26,27,29)/t13-,14+,15-/m0/s1
InChIKeyZVKCKXKRNCIFJE-ZNMIVQPWSA-N
MW455.94 g/mol
LogP4.27
Rot. Bonds4

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

7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 178098297) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
PubChem CID178098297
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]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)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C24H26ClN3O4/c1-13-11-28(12-14(2)31-13)24(30)17-5-7-18(8-6-17)32-15(3)19-9-20-22(10-21(19)25)26-16(4)27-23(20)29/h5-10,13-15H,11-12H2,1-4H3,(H,26,27,29)/t13-,14+,15-/m0/s1
InChIKeyZVKCKXKRNCIFJE-ZNMIVQPWSA-N
XLogP4.27
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.27
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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one (CID 178098297) is 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]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)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is ZVKCKXKRNCIFJE-ZNMIVQPWSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-13-11-28(12-14(2)31-13)24(30)17-5-7-18(8-6-17)32-15(3)19-9-20-22(10-21(19)25)26-16(4)27-23(20)29/h5-10,13-15H,11-12H2,1-4H3,(H,26,27,29)/t13-,14+,15-/m0/s1.
What are the key properties of 7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one?
7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 455.94 g/mol, XLogP of 4.27, 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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 178098297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).