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

C26H20ClF3N2O5 — CID 71770645

IUPACmethyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
SMILESCOC(=O)C1=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccco1
InChIInChI=1S/C26H20ClF3N2O5/c1-35-17-8-5-15(6-9-17)13-31-20-10-7-16(27)12-19(20)25(26(28,29)30)22(21-4-3-11-37-21)18(23(33)36-2)14-32(25)24(31)34/h3-12,14,22H,13H2,1-2H3/t22-,25+/m0/s1
InChIKeyGWLXXUQCNVMRPN-WIOPSUGQSA-N
MW532.90 g/mol
LogP6.00
Rot. Bonds5

About 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

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 (PubChem CID 71770645) has the molecular formula C26H20ClF3N2O5 and a molecular weight of 532.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
PubChem CID71770645
Molecular FormulaC26H20ClF3N2O5
Molecular Weight532.90 g/mol
Exact Mass532.10
IUPAC Namemethyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
SMILESCOC(=O)C1=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccco1
InChIInChI=1S/C26H20ClF3N2O5/c1-35-17-8-5-15(6-9-17)13-31-20-10-7-16(27)12-19(20)25(26(28,29)30)22(21-4-3-11-37-21)18(23(33)36-2)14-32(25)24(31)34/h3-12,14,22H,13H2,1-2H3/t22-,25+/m0/s1
InChIKeyGWLXXUQCNVMRPN-WIOPSUGQSA-N
XLogP6.00
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770273
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
(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 71028251
(11aR)-2-chloro-10-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-11a-(trifluoromethyl)-11H-pyrido[1,2-c]quinazoline-6,8-dione
CID 139188091
methyl (1R)-9-methoxy-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368554
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)-9-fluoro-6-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-10b-(trifluoromethyl)imidazo[1,5-c]quinazoline-1-carboxylate
CID 102368553
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CN2C(=O)N(Cc3ccc(OC)cc3)c3ccc(Cl)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccco1.
What is the InChIKey of 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?
The InChIKey is GWLXXUQCNVMRPN-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H20ClF3N2O5/c1-35-17-8-5-15(6-9-17)13-31-20-10-7-16(27)12-19(20)25(26(28,29)30)22(21-4-3-11-37-21)18(23(33)36-2)14-32(25)24(31)34/h3-12,14,22H,13H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.90 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71770645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).