ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride

C32H33ClF2N4O5 — CID 67730170

IUPACethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(F)cc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2ccc(F)cc21.Cl
InChIInChI=1S/C32H32F2N4O5.ClH/c1-3-43-31(40)23-11-8-19(33)15-26(23)36-38-27-16-20(34)9-12-24(27)30(39)37(32(38)41)14-13-25-29-18(17-35-25)7-10-21-22(29)5-4-6-28(21)42-2;/h4-6,8-9,11-12,15-16,18,25,29,35-36H,3,7,10,13-14,17H2,1-2H3;1H
InChIKeyZIVOKBWKYOUSTF-UHFFFAOYSA-N
MW627.09 g/mol
LogP4.63
Rot. Bonds8

About ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride

ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride (PubChem CID 67730170) has the molecular formula C32H33ClF2N4O5 and a molecular weight of 627.09 g/mol. Its IUPAC name is ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
PubChem CID67730170
Molecular FormulaC32H33ClF2N4O5
Molecular Weight627.09 g/mol
Exact Mass626.21
IUPAC Nameethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(F)cc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2ccc(F)cc21.Cl
InChIInChI=1S/C32H32F2N4O5.ClH/c1-3-43-31(40)23-11-8-19(33)15-26(23)36-38-27-16-20(34)9-12-24(27)30(39)37(32(38)41)14-13-25-29-18(17-35-25)7-10-21-22(29)5-4-6-28(21)42-2;/h4-6,8-9,11-12,15-16,18,25,29,35-36H,3,7,10,13-14,17H2,1-2H3;1H
InChIKeyZIVOKBWKYOUSTF-UHFFFAOYSA-N
XLogP4.63
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.09
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[6,7-dimethoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]-4,5-dimethoxybenzoate;hydrochloride
CID 67730214
ethyl 5-methoxy-2-[[6-methoxy-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride
CID 67730246
ethyl 2-[[3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-6,8-dimethyl-2,4-dioxoquinazolin-1-yl]amino]-3,5-dimethylbenzoate
CID 67730175
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 19064934
ethyl 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
CID 70204370
methyl 3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate;hydrochloride
CID 19064893
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19064778
N-[3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide
CID 18664465
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 18664475
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
CID 22861385
3-[2-[(3aS,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1-methyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 22869321
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 22861395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride (CID 67730170) is ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride is CCOC(=O)c1ccc(F)cc1Nn1c(=O)n(CCC2NCC3CCc4c(OC)cccc4C32)c(=O)c2ccc(F)cc21.Cl.
What is the InChIKey of ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
The InChIKey is ZIVOKBWKYOUSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5.ClH/c1-3-43-31(40)23-11-8-19(33)15-26(23)36-38-27-16-20(34)9-12-24(27)30(39)37(32(38)41)14-13-25-29-18(17-35-25)7-10-21-22(29)5-4-6-28(21)42-2;/h4-6,8-9,11-12,15-16,18,25,29,35-36H,3,7,10,13-14,17H2,1-2H3;1H.
What are the key properties of ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride?
ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride has a molecular weight of 627.09 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-[[7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-2,4-dioxoquinazolin-1-yl]amino]benzoate;hydrochloride is sourced from PubChem (CID 67730170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).