(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione

C28H22ClF3N2O4 — CID 139188091

IUPAC(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
SMILESCOc1ccc(CN2C(=O)N3C(=O)C=C(c4cccc(OC)c4)C[C@]3(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H22ClF3N2O4/c1-37-21-9-6-17(7-10-21)16-33-24-11-8-20(29)14-23(24)27(28(30,31)32)15-19(13-25(35)34(27)26(33)36)18-4-3-5-22(12-18)38-2/h3-14H,15-16H2,1-2H3/t27-/m1/s1
InChIKeyYISIWZBBYPEXOC-HHHXNRCGSA-N
MW542.94 g/mol
LogP6.57
Rot. Bonds5

About (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione

(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione (PubChem CID 139188091) has the molecular formula C28H22ClF3N2O4 and a molecular weight of 542.94 g/mol. Its IUPAC name is (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione.

Molecular Properties

Compound Name(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
PubChem CID139188091
Molecular FormulaC28H22ClF3N2O4
Molecular Weight542.94 g/mol
Exact Mass542.12
IUPAC Name(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
SMILESCOc1ccc(CN2C(=O)N3C(=O)C=C(c4cccc(OC)c4)C[C@]3(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H22ClF3N2O4/c1-37-21-9-6-17(7-10-21)16-33-24-11-8-20(29)14-23(24)27(28(30,31)32)15-19(13-25(35)34(27)26(33)36)18-4-3-5-22(12-18)38-2/h3-14H,15-16H2,1-2H3/t27-/m1/s1
InChIKeyYISIWZBBYPEXOC-HHHXNRCGSA-N
XLogP6.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 71028251
6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10982954
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10972132
(4R)-6-chloro-1-[(4-methoxyphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-4-phenyl-3H-quinazolin-2-one
CID 132570835
methyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770645
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 67188968
3-(2-bromoethyl)-7-chloro-5-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-4,1-benzoxazepin-2-one
CID 18387376
methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 139044061
5'-chloro-3-(4-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017058
7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid
CID 138687941
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
CID 54451058

Frequently Asked Questions

What is the IUPAC name of (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione?
The IUPAC name of (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione (CID 139188091) is (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione.
What is the SMILES notation for (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione?
The canonical SMILES for (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione is COc1ccc(CN2C(=O)N3C(=O)C=C(c4cccc(OC)c4)C[C@]3(C(F)(F)F)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione?
The InChIKey is YISIWZBBYPEXOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H22ClF3N2O4/c1-37-21-9-6-17(7-10-21)16-33-24-11-8-20(29)14-23(24)27(28(30,31)32)15-19(13-25(35)34(27)26(33)36)18-4-3-5-22(12-18)38-2/h3-14H,15-16H2,1-2H3/t27-/m1/s1.
What are the key properties of (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione?
(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione has a molecular weight of 542.94 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione is sourced from PubChem (CID 139188091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).