8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one

C26H23F3N4O2 — CID 142602624

IUPAC8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCCc1cc2c3c(cnc2cc1-c1c(C(F)(F)F)ccc2cc[nH]c(=O)c12)OC[C@H]1CNCCN31
InChIInChI=1S/C26H23F3N4O2/c1-2-14-9-18-20(32-12-21-24(18)33-8-7-30-11-16(33)13-35-21)10-17(14)23-19(26(27,28)29)4-3-15-5-6-31-25(34)22(15)23/h3-6,9-10,12,16,30H,2,7-8,11,13H2,1H3,(H,31,34)/t16-/m1/s1
InChIKeyBEEXJKOVAXLIRX-MRXNPFEDSA-N
MW480.49 g/mol
LogP4.50
Rot. Bonds2

About 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one

8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one (PubChem CID 142602624) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one
PubChem CID142602624
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCCc1cc2c3c(cnc2cc1-c1c(C(F)(F)F)ccc2cc[nH]c(=O)c12)OC[C@H]1CNCCN31
InChIInChI=1S/C26H23F3N4O2/c1-2-14-9-18-20(32-12-21-24(18)33-8-7-30-11-16(33)13-35-21)10-17(14)23-19(26(27,28)29)4-3-15-5-6-31-25(34)22(15)23/h3-6,9-10,12,16,30H,2,7-8,11,13H2,1H3,(H,31,34)/t16-/m1/s1
InChIKeyBEEXJKOVAXLIRX-MRXNPFEDSA-N
XLogP4.50
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one with MolForge

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Related Compounds

2-[5-(2-Methoxyethoxy)pyridin-3-Yl]-8,9,10,11-Tetrahydro-7h-Pyrido[3',4':4,5]pyrrolo[2,3-F]isoquinolin-7-One
CID 25066416
4-{(E)-2-[({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10745254
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
(E)-N-({Methyl-[3-(2-methyl-quinolin-8-yloxymethyl)-2,4-bis-((E)-2-pyridin-4-yl-vinyl)-phenyl]-carbamoyl}-methyl)-3-[6-((E)-2-pyridin-4-yl-vinyl)-pyridin-3-yl]-acrylamide
CID 44360968
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45259996
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45260041
4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
CID 45263818
1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 45265121
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-(2-pyridin-2-ylphenyl)methanone
CID 118726314
4-{(E)-2-[({[2,4-Dimethyl-3-(3-methyl-quinoxalin-5-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10674242
7-(2-(3-(2-(2-(dimethylamino)ethoxy)-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11454895
4-{(E)-2-[({[2,4-Dimethyl-3-(3-methyl-quinoxalin-5-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N,N-dimethyl-benzamide
CID 11801083

Frequently Asked Questions

What is the IUPAC name of 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one?
The IUPAC name of 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one (CID 142602624) is 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one is CCc1cc2c3c(cnc2cc1-c1c(C(F)(F)F)ccc2cc[nH]c(=O)c12)OC[C@H]1CNCCN31.
What is the InChIKey of 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one?
The InChIKey is BEEXJKOVAXLIRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-2-14-9-18-20(32-12-21-24(18)33-8-7-30-11-16(33)13-35-21)10-17(14)23-19(26(27,28)29)4-3-15-5-6-31-25(34)22(15)23/h3-6,9-10,12,16,30H,2,7-8,11,13H2,1H3,(H,31,34)/t16-/m1/s1.
What are the key properties of 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one?
8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one has a molecular weight of 480.49 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7R)-16-ethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),10,12,14,16-pentaen-15-yl]-7-(trifluoromethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 142602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).