4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid

C37H33FN4O6 — CID 59315486

IUPAC4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cc(C(=O)O)ccc3F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C37H33FN4O6/c1-20-14-23-5-9-28(20)21(2)19-48-37(47)41-26-8-10-29(31-16-24(36(45)46)6-11-32(31)38)25(15-26)18-42(3)35(44)33(23)40-27-7-4-22-12-13-39-34(43)30(22)17-27/h4-17,21,33,40H,18-19H2,1-3H3,(H,39,43)(H,41,47)(H,45,46)/t21-,33+/m0/s1
InChIKeyXHMYFRITLIELQX-AUSOSSAASA-N
MW648.69 g/mol
LogP6.82
Rot. Bonds4

About 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid

4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid (PubChem CID 59315486) has the molecular formula C37H33FN4O6 and a molecular weight of 648.69 g/mol. Its IUPAC name is 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
PubChem CID59315486
Molecular FormulaC37H33FN4O6
Molecular Weight648.69 g/mol
Exact Mass648.24
IUPAC Name4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cc(C(=O)O)ccc3F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C37H33FN4O6/c1-20-14-23-5-9-28(20)21(2)19-48-37(47)41-26-8-10-29(31-16-24(36(45)46)6-11-32(31)38)25(15-26)18-42(3)35(44)33(23)40-27-7-4-22-12-13-39-34(43)30(22)17-27/h4-17,21,33,40H,18-19H2,1-3H3,(H,39,43)(H,41,47)(H,45,46)/t21-,33+/m0/s1
InChIKeyXHMYFRITLIELQX-AUSOSSAASA-N
XLogP6.82
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid (CID 59315486) is 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cc(C(=O)O)ccc3F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
The InChIKey is XHMYFRITLIELQX-AUSOSSAASA-N. The full InChI is InChI=1S/C37H33FN4O6/c1-20-14-23-5-9-28(20)21(2)19-48-37(47)41-26-8-10-29(31-16-24(36(45)46)6-11-32(31)38)25(15-26)18-42(3)35(44)33(23)40-27-7-4-22-12-13-39-34(43)30(22)17-27/h4-17,21,33,40H,18-19H2,1-3H3,(H,39,43)(H,41,47)(H,45,46)/t21-,33+/m0/s1.
What are the key properties of 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid has a molecular weight of 648.69 g/mol, XLogP of 6.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid is sourced from PubChem (CID 59315486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).