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

C28H24F3N3O5 — CID 102368554

IUPACmethyl (1R)-9-methoxy-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(OC)cc3C21C(F)(F)F
InChIInChI=1S/C28H24F3N3O5/c1-37-20-11-9-18(10-12-20)16-33-23-14-13-21(38-2)15-22(23)27(28(29,30)31)26(24(35)39-3,19-7-5-4-6-8-19)32-17-34(27)25(33)36/h4-15,17H,16H2,1-3H3/t26-,27?/m0/s1
InChIKeyYBNVRVSJUZAWOO-QBHOUYDASA-N
MW539.51 g/mol
LogP5.01
Rot. Bonds6

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

methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate (PubChem CID 102368554) has the molecular formula C28H24F3N3O5 and a molecular weight of 539.51 g/mol. Its IUPAC name is methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
PubChem CID102368554
Molecular FormulaC28H24F3N3O5
Molecular Weight539.51 g/mol
Exact Mass539.17
IUPAC Namemethyl (1R)-9-methoxy-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(OC)cc3C21C(F)(F)F
InChIInChI=1S/C28H24F3N3O5/c1-37-20-11-9-18(10-12-20)16-33-23-14-13-21(38-2)15-22(23)27(28(29,30)31)26(24(35)39-3,19-7-5-4-6-8-19)32-17-34(27)25(33)36/h4-15,17H,16H2,1-3H3/t26-,27?/m0/s1
InChIKeyYBNVRVSJUZAWOO-QBHOUYDASA-N
XLogP5.01
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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)-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
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
N-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129843
3-methoxy-N-[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3815407
N-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129844
2-[(3S)-1-benzyl-5-methoxy-3-(3-methylbut-2-enyl)-2-oxoindol-3-yl]acetic acid
CID 10643437
(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
CID 139188091
3-[(4-methoxyphenyl)methyl]-4-phenyl-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one
CID 17344461

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The IUPAC name of methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate (CID 102368554) is methyl (1R)-9-methoxy-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-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The canonical SMILES for methyl (1R)-9-methoxy-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(OC)cc3C21C(F)(F)F.
What is the InChIKey of methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
The InChIKey is YBNVRVSJUZAWOO-QBHOUYDASA-N. The full InChI is InChI=1S/C28H24F3N3O5/c1-37-20-11-9-18(10-12-20)16-33-23-14-13-21(38-2)15-22(23)27(28(29,30)31)26(24(35)39-3,19-7-5-4-6-8-19)32-17-34(27)25(33)36/h4-15,17H,16H2,1-3H3/t26-,27?/m0/s1.
What are the key properties of methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate?
methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate has a molecular weight of 539.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate is sourced from PubChem (CID 102368554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).