(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]-4,4-difluorobutanoic acid

C34H34F3N5O5 — CID 118098649

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]-4,4-difluorobutanoic acid
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc([C@@H](CC(F)F)C(=O)O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
InChIInChI=1S/C34H34F3N5O5/c1-17-10-19-4-7-23(17)18(2)16-47-34(46)41-21-5-8-24(27(33(44)45)13-29(36)37)20(11-21)15-42(3)32(43)30(19)40-22-6-9-25-26(12-22)28(35)14-39-31(25)38/h4-12,14,18,27,29-30,40H,13,15-16H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t18-,27+,30+/m0/s1
InChIKeyVORDOLJPJWNPOM-GJABKNSGSA-N
MW649.67 g/mol
LogP6.57
Rot. Bonds6

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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic acid (PubChem CID 118098649) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic acid
PubChem CID118098649
Molecular FormulaC34H34F3N5O5
Molecular Weight649.67 g/mol
Exact Mass649.25
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]-4,4-difluorobutanoic acid
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc([C@@H](CC(F)F)C(=O)O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
InChIInChI=1S/C34H34F3N5O5/c1-17-10-19-4-7-23(17)18(2)16-47-34(46)41-21-5-8-24(27(33(44)45)13-29(36)37)20(11-21)15-42(3)32(43)30(19)40-22-6-9-25-26(12-22)28(35)14-39-31(25)38/h4-12,14,18,27,29-30,40H,13,15-16H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t18-,27+,30+/m0/s1
InChIKeyVORDOLJPJWNPOM-GJABKNSGSA-N
XLogP6.57
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 56.57
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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic acid (CID 118098649) 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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic acid is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc([C@@H](CC(F)F)C(=O)O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1.
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]-4,4-difluorobutanoic acid?
The InChIKey is VORDOLJPJWNPOM-GJABKNSGSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c1-17-10-19-4-7-23(17)18(2)16-47-34(46)41-21-5-8-24(27(33(44)45)13-29(36)37)20(11-21)15-42(3)32(43)30(19)40-22-6-9-25-26(12-22)28(35)14-39-31(25)38/h4-12,14,18,27,29-30,40H,13,15-16H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t18-,27+,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]-4,4-difluorobutanoic 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]-4,4-difluorobutanoic acid has a molecular weight of 649.67 g/mol, XLogP of 6.57, 6 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]-4,4-difluorobutanoic acid is sourced from PubChem (CID 118098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).