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

C34H36FN5O5 — CID 72550809

IUPAC(2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C34H36FN5O5/c1-5-24(33(42)43)26-10-7-22-13-21(26)16-40(4)32(41)30(38-23-8-11-27-28(14-23)29(35)15-37-31(27)36)20-6-9-25(18(2)12-20)19(3)17-45-34(44)39-22/h6-15,19,24,30,38H,5,16-17H2,1-4H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,24+,30+/m0/s1
InChIKeyWLAIPSALBVRAPW-IAFMXWEJSA-N
MW613.69 g/mol
LogP6.32
Rot. Bonds5

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

(2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid (PubChem CID 72550809) has the molecular formula C34H36FN5O5 and a molecular weight of 613.69 g/mol. Its IUPAC name is (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid
PubChem CID72550809
Molecular FormulaC34H36FN5O5
Molecular Weight613.69 g/mol
Exact Mass613.27
IUPAC Name(2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C34H36FN5O5/c1-5-24(33(42)43)26-10-7-22-13-21(26)16-40(4)32(41)30(38-23-8-11-27-28(14-23)29(35)15-37-31(27)36)20-6-9-25(18(2)12-20)19(3)17-45-34(44)39-22/h6-15,19,24,30,38H,5,16-17H2,1-4H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,24+,30+/m0/s1
InChIKeyWLAIPSALBVRAPW-IAFMXWEJSA-N
XLogP6.32
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid?
The IUPAC name of (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid (CID 72550809) is (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid is CC[C@@H](C(=O)O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)ncc(F)c3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.
What is the InChIKey of (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid?
The InChIKey is WLAIPSALBVRAPW-IAFMXWEJSA-N. The full InChI is InChI=1S/C34H36FN5O5/c1-5-24(33(42)43)26-10-7-22-13-21(26)16-40(4)32(41)30(38-23-8-11-27-28(14-23)29(35)15-37-31(27)36)20-6-9-25(18(2)12-20)19(3)17-45-34(44)39-22/h6-15,19,24,30,38H,5,16-17H2,1-4H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,24+,30+/m0/s1.
What are the key properties of (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid?
(2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid has a molecular weight of 613.69 g/mol, XLogP of 6.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]butanoic acid is sourced from PubChem (CID 72550809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).