ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate

C26H20ClF3N2O3 — CID 102337247

IUPACethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate
SMILESCCOC(=O)C1=CCN2C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc3C12C(F)(F)F
InChIInChI=1S/C26H20ClF3N2O3/c1-2-35-23(33)20-12-13-32-24(34)31(15-17-8-5-7-16-6-3-4-9-19(16)17)22-11-10-18(27)14-21(22)25(20,32)26(28,29)30/h3-12,14H,2,13,15H2,1H3
InChIKeyQXNVTGHOZSKCBO-UHFFFAOYSA-N
MW500.90 g/mol
LogP6.20
Rot. Bonds4

About ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate

ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate (PubChem CID 102337247) has the molecular formula C26H20ClF3N2O3 and a molecular weight of 500.90 g/mol. Its IUPAC name is ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate
PubChem CID102337247
Molecular FormulaC26H20ClF3N2O3
Molecular Weight500.90 g/mol
Exact Mass500.11
IUPAC Nameethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate
SMILESCCOC(=O)C1=CCN2C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc3C12C(F)(F)F
InChIInChI=1S/C26H20ClF3N2O3/c1-2-35-23(33)20-12-13-32-24(34)31(15-17-8-5-7-16-6-3-4-9-19(16)17)22-11-10-18(27)14-21(22)25(20,32)26(28,29)30/h3-12,14H,2,13,15H2,1H3
InChIKeyQXNVTGHOZSKCBO-UHFFFAOYSA-N
XLogP6.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxoindole-3-carboxylate
CID 70533846
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
5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 4522231
2-[1'-(naphthalen-1-ylmethyl)-2,2',5'-trioxo-5-(trifluoromethoxy)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949110
6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
(3S)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 41339172
(3S)-5-chloro-3-hydroxy-3-(1H-indol-3-yl)-1-[(2-methylphenyl)methyl]indol-2-one
CID 7275526
5-chloro-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 66523007
ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564057

Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate?
The IUPAC name of ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate (CID 102337247) is ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate.
What is the SMILES notation for ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate?
The canonical SMILES for ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate is CCOC(=O)C1=CCN2C(=O)N(Cc3cccc4ccccc34)c3ccc(Cl)cc3C12C(F)(F)F.
What is the InChIKey of ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate?
The InChIKey is QXNVTGHOZSKCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O3/c1-2-35-23(33)20-12-13-32-24(34)31(15-17-8-5-7-16-6-3-4-9-19(16)17)22-11-10-18(27)14-21(22)25(20,32)26(28,29)30/h3-12,14H,2,13,15H2,1H3.
What are the key properties of ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate?
ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate has a molecular weight of 500.90 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-6-(naphthalen-1-ylmethyl)-5-oxo-10b-(trifluoromethyl)-3H-pyrrolo[1,2-c]quinazoline-1-carboxylate is sourced from PubChem (CID 102337247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).