12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid

C26H23ClFN5O4 — CID 146243628

IUPAC12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid
SMILESCOc1nccc2ccc(C)c(-c3c(Cl)c4c5c(ncnc5c3F)N3CCN(C(=O)O)CC3CCO4)c12
InChIInChI=1S/C26H23ClFN5O4/c1-13-3-4-14-5-7-29-25(36-2)17(14)16(13)18-20(27)23-19-22(21(18)28)30-12-31-24(19)33-9-8-32(26(34)35)11-15(33)6-10-37-23/h3-5,7,12,15H,6,8-11H2,1-2H3,(H,34,35)
InChIKeyKXMSXIRMDPLNQC-UHFFFAOYSA-N
MW523.95 g/mol
LogP4.91
Rot. Bonds2

About 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid

12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid (PubChem CID 146243628) has the molecular formula C26H23ClFN5O4 and a molecular weight of 523.95 g/mol. Its IUPAC name is 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid
PubChem CID146243628
Molecular FormulaC26H23ClFN5O4
Molecular Weight523.95 g/mol
Exact Mass523.14
IUPAC Name12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid
SMILESCOc1nccc2ccc(C)c(-c3c(Cl)c4c5c(ncnc5c3F)N3CCN(C(=O)O)CC3CCO4)c12
InChIInChI=1S/C26H23ClFN5O4/c1-13-3-4-14-5-7-29-25(36-2)17(14)16(13)18-20(27)23-19-22(21(18)28)30-12-31-24(19)33-9-8-32(26(34)35)11-15(33)6-10-37-23/h3-5,7,12,15H,6,8-11H2,1-2H3,(H,34,35)
InChIKeyKXMSXIRMDPLNQC-UHFFFAOYSA-N
XLogP4.91
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid 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 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid?
The IUPAC name of 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid (CID 146243628) is 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid.
What is the SMILES notation for 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid?
The canonical SMILES for 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid is COc1nccc2ccc(C)c(-c3c(Cl)c4c5c(ncnc5c3F)N3CCN(C(=O)O)CC3CCO4)c12.
What is the InChIKey of 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid?
The InChIKey is KXMSXIRMDPLNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4/c1-13-3-4-14-5-7-29-25(36-2)17(14)16(13)18-20(27)23-19-22(21(18)28)30-12-31-24(19)33-9-8-32(26(34)35)11-15(33)6-10-37-23/h3-5,7,12,15H,6,8-11H2,1-2H3,(H,34,35).
What are the key properties of 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid?
12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid has a molecular weight of 523.95 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-14-fluoro-13-(1-methoxy-7-methylisoquinolin-8-yl)-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene-5-carboxylic acid is sourced from PubChem (CID 146243628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).