(14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C27H27FN4O2 — CID 118318608

IUPAC(14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESNCc1ccc2c(c1)CCN([C@H]1CCCCC(=O)Nc3ccc(F)cc3-c3ccnc1c3)C2=O
InChIInChI=1S/C27H27FN4O2/c28-20-6-8-23-22(15-20)18-9-11-30-24(14-18)25(3-1-2-4-26(33)31-23)32-12-10-19-13-17(16-29)5-7-21(19)27(32)34/h5-9,11,13-15,25H,1-4,10,12,16,29H2,(H,31,33)/t25-/m0/s1
InChIKeyLFVREKAPXPVVBJ-VWLOTQADSA-N
MW458.54 g/mol
LogP4.60
Rot. Bonds2

About (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

(14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 118318608) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID118318608
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name(14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESNCc1ccc2c(c1)CCN([C@H]1CCCCC(=O)Nc3ccc(F)cc3-c3ccnc1c3)C2=O
InChIInChI=1S/C27H27FN4O2/c28-20-6-8-23-22(15-20)18-9-11-30-24(14-18)25(3-1-2-4-26(33)31-23)32-12-10-19-13-17(16-29)5-7-21(19)27(32)34/h5-9,11,13-15,25H,1-4,10,12,16,29H2,(H,31,33)/t25-/m0/s1
InChIKeyLFVREKAPXPVVBJ-VWLOTQADSA-N
XLogP4.60
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 118318608) is (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is NCc1ccc2c(c1)CCN([C@H]1CCCCC(=O)Nc3ccc(F)cc3-c3ccnc1c3)C2=O.
What is the InChIKey of (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is LFVREKAPXPVVBJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN4O2/c28-20-6-8-23-22(15-20)18-9-11-30-24(14-18)25(3-1-2-4-26(33)31-23)32-12-10-19-13-17(16-29)5-7-21(19)27(32)34/h5-9,11,13-15,25H,1-4,10,12,16,29H2,(H,31,33)/t25-/m0/s1.
What are the key properties of (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 458.54 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[6-(aminomethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 118318608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).