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

C40H52F2N6O4 — CID 172596377

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;2-methylpropane
SMILESCC(C)C.[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.C4H10/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;1-4(2)3/h6,8-9,14,20,39,46H,5,7,10-13,15-19H2,1-4H3,(H,40,45);4H,1-3H3/b23-6-,39-30+;
InChIKeyOWTASOWHJPWJSM-BZFSAAPBSA-N
MW718.89 g/mol
LogP6.80
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;2-methylpropane

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 (PubChem CID 172596377) has the molecular formula C40H52F2N6O4 and a molecular weight of 718.89 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;2-methylpropane.

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;2-methylpropane
PubChem CID172596377
Molecular FormulaC40H52F2N6O4
Molecular Weight718.89 g/mol
Exact Mass718.40
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;2-methylpropane
SMILESCC(C)C.[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.C4H10/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;1-4(2)3/h6,8-9,14,20,39,46H,5,7,10-13,15-19H2,1-4H3,(H,40,45);4H,1-3H3/b23-6-,39-30+;
InChIKeyOWTASOWHJPWJSM-BZFSAAPBSA-N
XLogP6.80
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 56.80
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;2-methylpropane with MolForge

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Related Compounds

4-[(5Z)-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-imino-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;2-methylpropane
CID 172596566
(6S)-4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 174184153
cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol
CID 172596152
4-[7-(8-bromo-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534247
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,5-oxazocan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175635108
(6S)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 169153620
6-ethyl-4-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 167468447
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol;methanol
CID 178162117
4-[(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]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172596444
4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 169153711
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468684
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650755

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;2-methylpropane?
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;2-methylpropane (CID 172596377) 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;2-methylpropane.
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;2-methylpropane?
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;2-methylpropane is CC(C)C.[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;2-methylpropane?
The InChIKey is OWTASOWHJPWJSM-BZFSAAPBSA-N. The full InChI is InChI=1S/C36H42F2N6O4.C4H10/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;1-4(2)3/h6,8-9,14,20,39,46H,5,7,10-13,15-19H2,1-4H3,(H,40,45);4H,1-3H3/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;2-methylpropane?
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 has a molecular weight of 718.89 g/mol, XLogP of 6.80, 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;2-methylpropane is sourced from PubChem (CID 172596377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).