8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one

C22H17ClFN5O2 — CID 155679704

IUPAC8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(-c3c(Cl)c4c5c(ncnc5c3F)N3CCNC[C@H]3CO4)c12
InChIInChI=1S/C22H17ClFN5O2/c23-17-15(13-3-1-2-11-4-5-26-22(30)14(11)13)18(24)19-16-20(17)31-9-12-8-25-6-7-29(12)21(16)28-10-27-19/h1-5,10,12,25H,6-9H2,(H,26,30)/t12-/m0/s1
InChIKeyDCFBOLOXLVIZFG-LBPRGKRZSA-N
MW437.86 g/mol
LogP3.10
Rot. Bonds1

About 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one

8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one (PubChem CID 155679704) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one
PubChem CID155679704
Molecular FormulaC22H17ClFN5O2
Molecular Weight437.86 g/mol
Exact Mass437.11
IUPAC Name8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(-c3c(Cl)c4c5c(ncnc5c3F)N3CCNC[C@H]3CO4)c12
InChIInChI=1S/C22H17ClFN5O2/c23-17-15(13-3-1-2-11-4-5-26-22(30)14(11)13)18(24)19-16-20(17)31-9-12-8-25-6-7-29(12)21(16)28-10-27-19/h1-5,10,12,25H,6-9H2,(H,26,30)/t12-/m0/s1
InChIKeyDCFBOLOXLVIZFG-LBPRGKRZSA-N
XLogP3.10
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one?
The IUPAC name of 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one (CID 155679704) is 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one is O=c1[nH]ccc2cccc(-c3c(Cl)c4c5c(ncnc5c3F)N3CCNC[C@H]3CO4)c12.
What is the InChIKey of 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one?
The InChIKey is DCFBOLOXLVIZFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c23-17-15(13-3-1-2-11-4-5-26-22(30)14(11)13)18(24)19-16-20(17)31-9-12-8-25-6-7-29(12)21(16)28-10-27-19/h1-5,10,12,25H,6-9H2,(H,26,30)/t12-/m0/s1.
What are the key properties of 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one?
8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one has a molecular weight of 437.86 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7S)-11-chloro-13-fluoro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 155679704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).