(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate

C123H103Cl6F4N11O11 — CID 161013317

IUPAC(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate
SMILESC=Cc1nc([C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c2cccc(Cl)c12.C[C@H](N)c1nc(CCN2CCOCC2)c2c(Cl)cccc2c1F.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1[nH]c(=O)c2c(Cl)cccc2c1F.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc2cccc(Cl)c2c(=O)[nH]1.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(Cl)c2c(Cl)cccc2c1F
InChIInChI=1S/C28H22ClFN2O2.C26H19Cl2FN2O2.C26H20ClFN2O3.C26H21ClN2O3.C17H21ClFN3O/c1-3-24-25-21(13-8-14-23(25)29)26(30)27(32-24)16(2)31-28(33)34-15-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22;1-14(24-23(29)19-11-6-12-21(27)22(19)25(28)31-24)30-26(32)33-13-20-17-9-4-2-7-15(17)16-8-3-5-10-18(16)20;1-14(24-23(28)19-11-6-12-21(27)22(19)25(31)30-24)29-26(32)33-13-20-17-9-4-2-7-15(17)16-8-3-5-10-18(16)20;1-15(23-13-16-7-6-12-22(27)24(16)25(30)29-23)28-26(31)32-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21;1-11(20)17-16(19)12-3-2-4-13(18)15(12)14(21-17)5-6-22-7-9-23-10-8-22/h3-14,16,22H,1,15H2,2H3,(H,31,33);2-12,14,20H,13H2,1H3,(H,30,32);2-12,14,20H,13H2,1H3,(H,29,32)(H,30,31);2-13,15,21H,14H2,1H3,(H,28,31)(H,29,30);2-4,11H,5-10,20H2,1H3/t16-;2*14-;15-;11-/m00000/s1
InChIKeyTXJYMYDTYNIRPL-LHOGNDIKSA-N
MW2199.95 g/mol
LogP29.17
Rot. Bonds21

About (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate

(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate (PubChem CID 161013317) has the molecular formula C123H103Cl6F4N11O11 and a molecular weight of 2199.95 g/mol. Its IUPAC name is (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate
PubChem CID161013317
Molecular FormulaC123H103Cl6F4N11O11
Molecular Weight2199.95 g/mol
Exact Mass2195.59
IUPAC Name(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate
SMILESC=Cc1nc([C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c2cccc(Cl)c12.C[C@H](N)c1nc(CCN2CCOCC2)c2c(Cl)cccc2c1F.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1[nH]c(=O)c2c(Cl)cccc2c1F.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc2cccc(Cl)c2c(=O)[nH]1.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(Cl)c2c(Cl)cccc2c1F
InChIInChI=1S/C28H22ClFN2O2.C26H19Cl2FN2O2.C26H20ClFN2O3.C26H21ClN2O3.C17H21ClFN3O/c1-3-24-25-21(13-8-14-23(25)29)26(30)27(32-24)16(2)31-28(33)34-15-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22;1-14(24-23(29)19-11-6-12-21(27)22(19)25(28)31-24)30-26(32)33-13-20-17-9-4-2-7-15(17)16-8-3-5-10-18(16)20;1-14(24-23(28)19-11-6-12-21(27)22(19)25(31)30-24)29-26(32)33-13-20-17-9-4-2-7-15(17)16-8-3-5-10-18(16)20;1-15(23-13-16-7-6-12-22(27)24(16)25(30)29-23)28-26(31)32-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21;1-11(20)17-16(19)12-3-2-4-13(18)15(12)14(21-17)5-6-22-7-9-23-10-8-22/h3-14,16,22H,1,15H2,2H3,(H,31,33);2-12,14,20H,13H2,1H3,(H,30,32);2-12,14,20H,13H2,1H3,(H,29,32)(H,30,31);2-13,15,21H,14H2,1H3,(H,28,31)(H,29,30);2-4,11H,5-10,20H2,1H3/t16-;2*14-;15-;11-/m00000/s1
InChIKeyTXJYMYDTYNIRPL-LHOGNDIKSA-N
XLogP29.17
TPSA296.20 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002199.95
LogP ≤ 529.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate?
The IUPAC name of (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate (CID 161013317) is (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate.
What is the SMILES notation for (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate?
The canonical SMILES for (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate is C=Cc1nc([C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c2cccc(Cl)c12.C[C@H](N)c1nc(CCN2CCOCC2)c2c(Cl)cccc2c1F.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1[nH]c(=O)c2c(Cl)cccc2c1F.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc2cccc(Cl)c2c(=O)[nH]1.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(Cl)c2c(Cl)cccc2c1F.
What is the InChIKey of (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate?
The InChIKey is TXJYMYDTYNIRPL-LHOGNDIKSA-N. The full InChI is InChI=1S/C28H22ClFN2O2.C26H19Cl2FN2O2.C26H20ClFN2O3.C26H21ClN2O3.C17H21ClFN3O/c1-3-24-25-21(13-8-14-23(25)29)26(30)27(32-24)16(2)31-28(33)34-15-22-19-11-6-4-9-17(19)18-10-5-7-12-20(18)22;1-14(24-23(29)19-11-6-12-21(27)22(19)25(28)31-24)30-26(32)33-13-20-17-9-4-2-7-15(17)16-8-3-5-10-18(16)20;1-14(24-23(28)19-11-6-12-21(27)22(19)25(31)30-24)29-26(32)33-13-20-17-9-4-2-7-15(17)16-8-3-5-10-18(16)20;1-15(23-13-16-7-6-12-22(27)24(16)25(30)29-23)28-26(31)32-14-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21;1-11(20)17-16(19)12-3-2-4-13(18)15(12)14(21-17)5-6-22-7-9-23-10-8-22/h3-14,16,22H,1,15H2,2H3,(H,31,33);2-12,14,20H,13H2,1H3,(H,30,32);2-12,14,20H,13H2,1H3,(H,29,32)(H,30,31);2-13,15,21H,14H2,1H3,(H,28,31)(H,29,30);2-4,11H,5-10,20H2,1H3/t16-;2*14-;15-;11-/m00000/s1.
What are the key properties of (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate?
(1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate has a molecular weight of 2199.95 g/mol, XLogP of 29.17, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[8-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethanamine;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-ethenyl-4-fluoroisoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-4-fluoro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]carbamate;9H-fluoren-9-ylmethyl N-[(1S)-1-(1,8-dichloro-4-fluoroisoquinolin-3-yl)ethyl]carbamate is sourced from PubChem (CID 161013317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).