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

C27H21F4N3O4 — CID 102368553

IUPACmethyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(F)cc3C21C(F)(F)F
InChIInChI=1S/C27H21F4N3O4/c1-37-20-11-8-17(9-12-20)15-33-22-13-10-19(28)14-21(22)26(27(29,30)31)25(23(35)38-2,18-6-4-3-5-7-18)32-16-34(26)24(33)36/h3-14,16H,15H2,1-2H3/t25-,26?/m0/s1
InChIKeySYZXBPRKTRAKNW-PMCHYTPCSA-N
MW527.47 g/mol
LogP5.14
Rot. Bonds5

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

methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate (PubChem CID 102368553) has the molecular formula C27H21F4N3O4 and a molecular weight of 527.47 g/mol. Its IUPAC name is methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
PubChem CID102368553
Molecular FormulaC27H21F4N3O4
Molecular Weight527.47 g/mol
Exact Mass527.15
IUPAC Namemethyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(F)cc3C21C(F)(F)F
InChIInChI=1S/C27H21F4N3O4/c1-37-20-11-8-17(9-12-20)15-33-22-13-10-19(28)14-21(22)26(27(29,30)31)25(23(35)38-2,18-6-4-3-5-7-18)32-16-34(26)24(33)36/h3-14,16H,15H2,1-2H3/t25-,26?/m0/s1
InChIKeySYZXBPRKTRAKNW-PMCHYTPCSA-N
XLogP5.14
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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,10bS)-1-(4-bromophenyl)-9-chloro-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 139044061
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
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
(4R)-6-chloro-1-[(4-methoxyphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-4-phenyl-3H-quinazolin-2-one
CID 132570835
N-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129843
N-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129844
(4-methoxyphenyl)methyl 2-[1-benzyl-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoindol-3-yl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
CID 122393942
3-methoxy-N-[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3815407
dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
CID 139192049
bis(dimethyl (E)-2-[(2'S,3S,4'R)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate);dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
CID 139192047
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The IUPAC name of methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate (CID 102368553) is methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate.
What is the SMILES notation for methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The canonical SMILES for methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate is COC(=O)[C@]1(c2ccccc2)N=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(F)cc3C21C(F)(F)F.
What is the InChIKey of methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The InChIKey is SYZXBPRKTRAKNW-PMCHYTPCSA-N. The full InChI is InChI=1S/C27H21F4N3O4/c1-37-20-11-8-17(9-12-20)15-33-22-13-10-19(28)14-21(22)26(27(29,30)31)25(23(35)38-2,18-6-4-3-5-7-18)32-16-34(26)24(33)36/h3-14,16H,15H2,1-2H3/t25-,26?/m0/s1.
What are the key properties of methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate has a molecular weight of 527.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate is sourced from PubChem (CID 102368553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).