methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate

C31H22ClF3N2O3 — CID 71770273

IUPACmethyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
SMILESCOC(=O)C1=CN2C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C31H22ClF3N2O3/c1-40-28(38)24-18-37-29(39)36(17-21-12-7-11-19-8-5-6-13-23(19)21)26-15-14-22(32)16-25(26)30(37,31(33,34)35)27(24)20-9-3-2-4-10-20/h2-16,18,27H,17H2,1H3/t27-,30-/m1/s1
InChIKeyYHWXLJRITDWTLD-POURPWNDSA-N
MW562.98 g/mol
LogP7.55
Rot. Bonds4

About methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate

methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate (PubChem CID 71770273) has the molecular formula C31H22ClF3N2O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
PubChem CID71770273
Molecular FormulaC31H22ClF3N2O3
Molecular Weight562.98 g/mol
Exact Mass562.13
IUPAC Namemethyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
SMILESCOC(=O)C1=CN2C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C31H22ClF3N2O3/c1-40-28(38)24-18-37-29(39)36(17-21-12-7-11-19-8-5-6-13-23(19)21)26-15-14-22(32)16-25(26)30(37,31(33,34)35)27(24)20-9-3-2-4-10-20/h2-16,18,27H,17H2,1H3/t27-,30-/m1/s1
InChIKeyYHWXLJRITDWTLD-POURPWNDSA-N
XLogP7.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-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-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770645
ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate
CID 102337247
(3S)-5-chloro-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1216240
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 4522231
5-chloro-3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 17077683
2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949110
5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxoindole-3-carboxylate
CID 70533846
(3S)-5-chloro-1-[(2-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40875833

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
The IUPAC name of 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) is methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate.
What is the SMILES notation for methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
The canonical SMILES for methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate is COC(=O)C1=CN2C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc3[C@]2(C(F)(F)F)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
The InChIKey is YHWXLJRITDWTLD-POURPWNDSA-N. The full InChI is InChI=1S/C31H22ClF3N2O3/c1-40-28(38)24-18-37-29(39)36(17-21-12-7-11-19-8-5-6-13-23(19)21)26-15-14-22(32)16-25(26)30(37,31(33,34)35)27(24)20-9-3-2-4-10-20/h2-16,18,27H,17H2,1H3/t27-,30-/m1/s1.
What are the key properties of methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate?
methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate has a molecular weight of 562.98 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10bS)-9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-1-phenyl-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate is sourced from PubChem (CID 71770273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).