8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one

C36H42F2N6O4 — CID 172596378

IUPAC8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
SMILES[H]/N=C1/C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCOCC(C)(O)C3)c2/C1=C/C
InChIInChI=1S/C36H42F2N6O4/c1-5-22-24(37)9-8-21-14-25(45)40-31(26(21)22)28-29(38)32-27(23(6-2)30(28)39)33(43-12-13-47-18-35(4,46)17-43)42-34(41-32)48-19-36-10-7-11-44(36)16-20(3)15-36/h6,8-9,14,20,39,46H,5,7,10-13,15-19H2,1-4H3,(H,40,45)/b23-6-,39-30+
InChIKeyHEKDTFTVIUDPCS-OITTUAFOSA-N
MW660.77 g/mol
LogP5.13
Rot. Bonds6

About 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one

8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one (PubChem CID 172596378) has the molecular formula C36H42F2N6O4 and a molecular weight of 660.77 g/mol. Its IUPAC name is 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
PubChem CID172596378
Molecular FormulaC36H42F2N6O4
Molecular Weight660.77 g/mol
Exact Mass660.32
IUPAC Name8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
SMILES[H]/N=C1/C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCOCC(C)(O)C3)c2/C1=C/C
InChIInChI=1S/C36H42F2N6O4/c1-5-22-24(37)9-8-21-14-25(45)40-31(26(21)22)28-29(38)32-27(23(6-2)30(28)39)33(43-12-13-47-18-35(4,46)17-43)42-34(41-32)48-19-36-10-7-11-44(36)16-20(3)15-36/h6,8-9,14,20,39,46H,5,7,10-13,15-19H2,1-4H3,(H,40,45)/b23-6-,39-30+
InChIKeyHEKDTFTVIUDPCS-OITTUAFOSA-N
XLogP5.13
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one with MolForge

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Related Compounds

1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596210
1-[(5Z)-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596222
(Z)-2-amino-3-[1-[(5Z)-7-(8-ethyl-7-fluoro-3-oxo-2H-isoquinolin-1-yl)-5-ethylidene-8-methyl-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596329
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596558
1-[1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-8,9-dimethyl-3-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596627
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596636
8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methylidene-6-(methyl-lambda3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
CID 172596120
lithium;carbanide;8-ethyl-1-[8-ethyl-4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methanidylidene-6-(methanidyl-lambda3-iodanylidene)-2-[[2-[(E)-prop-1-enyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one
CID 172596119
8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one;2-methylpropane
CID 172596377

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one (CID 172596378) is 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one is [H]/N=C1/C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCOCC(C)(O)C3)c2/C1=C/C.
What is the InChIKey of 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is HEKDTFTVIUDPCS-OITTUAFOSA-N. The full InChI is InChI=1S/C36H42F2N6O4/c1-5-22-24(37)9-8-21-14-25(45)40-31(26(21)22)28-29(38)32-27(23(6-2)30(28)39)33(43-12-13-47-18-35(4,46)17-43)42-34(41-32)48-19-36-10-7-11-44(36)16-20(3)15-36/h6,8-9,14,20,39,46H,5,7,10-13,15-19H2,1-4H3,(H,40,45)/b23-6-,39-30+.
What are the key properties of 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one?
8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 660.77 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-[(5Z)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 172596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).