methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate

C54H40Br2Cl2F6N6O8 — CID 139044061

IUPACmethyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(Br)cc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]21C(F)(F)F.COC(=O)[C@]1(c2ccc(Br)cc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]21C(F)(F)F
InChIInChI=1S/2C27H20BrClF3N3O4/c2*1-38-20-10-3-16(4-11-20)14-34-22-12-9-19(29)13-21(22)26(27(30,31)32)25(23(36)39-2,33-15-35(26)24(34)37)17-5-7-18(28)8-6-17/h2*3-13,15H,14H2,1-2H3/t2*25-,26-/m00/s1
InChIKeyZCFVKISCOXDCQG-JHIYJDBSSA-N
MW1245.65 g/mol
LogP12.84
Rot. Bonds10

About methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate

methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate (PubChem CID 139044061) has the molecular formula C54H40Br2Cl2F6N6O8 and a molecular weight of 1245.65 g/mol. Its IUPAC name is methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
PubChem CID139044061
Molecular FormulaC54H40Br2Cl2F6N6O8
Molecular Weight1245.65 g/mol
Exact Mass1242.06
IUPAC Namemethyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(Br)cc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]21C(F)(F)F.COC(=O)[C@]1(c2ccc(Br)cc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]21C(F)(F)F
InChIInChI=1S/2C27H20BrClF3N3O4/c2*1-38-20-10-3-16(4-11-20)14-34-22-12-9-19(29)13-21(22)26(27(30,31)32)25(23(36)39-2,33-15-35(26)24(34)37)17-5-7-18(28)8-6-17/h2*3-13,15H,14H2,1-2H3/t2*25-,26-/m00/s1
InChIKeyZCFVKISCOXDCQG-JHIYJDBSSA-N
XLogP12.84
TPSA142.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.65
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate with MolForge

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Related Compounds

methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368554
methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368553
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
(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 71028251
(4R)-6-chloro-1-[(4-methoxyphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-4-phenyl-3H-quinazolin-2-one
CID 132570835
(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
CID 139188091
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
methyl (1R,10bS)-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-9-propan-2-yl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770271
4-[1-[(4-bromophenyl)methyl]-5-chloro-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
CID 178048080
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The IUPAC name of 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) is methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate.
What is the SMILES notation for methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The canonical SMILES for methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate is COC(=O)[C@]1(c2ccc(Br)cc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]21C(F)(F)F.COC(=O)[C@]1(c2ccc(Br)cc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]21C(F)(F)F.
What is the InChIKey of methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The InChIKey is ZCFVKISCOXDCQG-JHIYJDBSSA-N. The full InChI is InChI=1S/2C27H20BrClF3N3O4/c2*1-38-20-10-3-16(4-11-20)14-34-22-12-9-19(29)13-21(22)26(27(30,31)32)25(23(36)39-2,33-15-35(26)24(34)37)17-5-7-18(28)8-6-17/h2*3-13,15H,14H2,1-2H3/t2*25-,26-/m00/s1.
What are the key properties of methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate has a molecular weight of 1245.65 g/mol, XLogP of 12.84, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate is sourced from PubChem (CID 139044061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).