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

C41H51F2N5O4 — CID 172596566

IUPAC4-[(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
SMILESCC(C)C.[H]/N=C1/C(c2cc(O)cc3ccc(F)c(C=C)c23)=C(F)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCOCC(C)(O)C3)c2/C1=C/C
InChIInChI=1S/C37H41F2N5O4.C4H10/c1-5-24-27(38)9-8-22-14-23(45)15-26(28(22)24)29-31(39)33-30(25(6-2)32(29)40)34(43-12-13-47-19-36(4,46)18-43)42-35(41-33)48-20-37-10-7-11-44(37)17-21(3)16-37;1-4(2)3/h5-6,8-9,14-15,21,40,45-46H,1,7,10-13,16-20H2,2-4H3;4H,1-3H3/b25-6-,40-32+;
InChIKeyZKWMVOOMEMTJGQ-QWOJPSRQSA-N
MW715.89 g/mol
LogP7.90
Rot. Bonds6

About 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

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 (PubChem CID 172596566) has the molecular formula C41H51F2N5O4 and a molecular weight of 715.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID172596566
Molecular FormulaC41H51F2N5O4
Molecular Weight715.89 g/mol
Exact Mass715.39
IUPAC Name4-[(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
SMILESCC(C)C.[H]/N=C1/C(c2cc(O)cc3ccc(F)c(C=C)c23)=C(F)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCOCC(C)(O)C3)c2/C1=C/C
InChIInChI=1S/C37H41F2N5O4.C4H10/c1-5-24-27(38)9-8-22-14-23(45)15-26(28(22)24)29-31(39)33-30(25(6-2)32(29)40)34(43-12-13-47-19-36(4,46)18-43)42-35(41-33)48-20-37-10-7-11-44(37)17-21(3)16-37;1-4(2)3/h5-6,8-9,14-15,21,40,45-46H,1,7,10-13,16-20H2,2-4H3;4H,1-3H3/b25-6-,40-32+;
InChIKeyZKWMVOOMEMTJGQ-QWOJPSRQSA-N
XLogP7.90
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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

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
(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
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
(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
(6S)-4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-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 176769423
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-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
(6S)-4-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-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 169153720
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-[10-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]-6-methyl-1,4-oxazepan-6-ol
CID 171567646
5-ethenyl-6-fluoro-4-[(12R)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-[(1S)-1-hydroxyethyl]-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
CID 174273963
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C.[H]/N=C1/C(c2cc(O)cc3ccc(F)c(C=C)c23)=C(F)c2nc(OCC34CCCN3CC(C)C4)nc(N3CCOCC(C)(O)C3)c2/C1=C/C.
What is the InChIKey of 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?
The InChIKey is ZKWMVOOMEMTJGQ-QWOJPSRQSA-N. The full InChI is InChI=1S/C37H41F2N5O4.C4H10/c1-5-24-27(38)9-8-22-14-23(45)15-26(28(22)24)29-31(39)33-30(25(6-2)32(29)40)34(43-12-13-47-19-36(4,46)18-43)42-35(41-33)48-20-37-10-7-11-44(37)17-21(3)16-37;1-4(2)3/h5-6,8-9,14-15,21,40,45-46H,1,7,10-13,16-20H2,2-4H3;4H,1-3H3/b25-6-,40-32+;.
What are the key properties of 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?
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 has a molecular weight of 715.89 g/mol, XLogP of 7.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172596566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).