(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C35H35FN6O4 — CID 121486683

IUPAC(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILES[C-]#[N+]C1(COc2c(F)cc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)nccc4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1
InChIInChI=1S/C35H35FN6O4/c1-20-13-23-5-7-27(20)21(2)18-45-34(44)41-26-15-24(31(29(36)16-26)46-19-35(38-3)10-11-35)17-42(4)33(43)30(23)40-25-6-8-28-22(14-25)9-12-39-32(28)37/h5-9,12-16,21,30,40H,10-11,17-19H2,1-2,4H3,(H2,37,39)(H,41,44)/t21-,30+/m0/s1
InChIKeyXORTWWXYTDLOGB-URAOTHONSA-N
MW622.70 g/mol
LogP6.57
Rot. Bonds5

About (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 121486683) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID121486683
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILES[C-]#[N+]C1(COc2c(F)cc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)nccc4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1
InChIInChI=1S/C35H35FN6O4/c1-20-13-23-5-7-27(20)21(2)18-45-34(44)41-26-15-24(31(29(36)16-26)46-19-35(38-3)10-11-35)17-42(4)33(43)30(23)40-25-6-8-28-22(14-25)9-12-39-32(28)37/h5-9,12-16,21,30,40H,10-11,17-19H2,1-2,4H3,(H2,37,39)(H,41,44)/t21-,30+/m0/s1
InChIKeyXORTWWXYTDLOGB-URAOTHONSA-N
XLogP6.57
TPSA123.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 121486683) is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is [C-]#[N+]C1(COc2c(F)cc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)nccc4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1.
What is the InChIKey of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is XORTWWXYTDLOGB-URAOTHONSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-20-13-23-5-7-27(20)21(2)18-45-34(44)41-26-15-24(31(29(36)16-26)46-19-35(38-3)10-11-35)17-42(4)33(43)30(23)40-25-6-8-28-22(14-25)9-12-39-32(28)37/h5-9,12-16,21,30,40H,10-11,17-19H2,1-2,4H3,(H2,37,39)(H,41,44)/t21-,30+/m0/s1.
What are the key properties of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 622.70 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-[(1-isocyanocyclopropyl)methoxy]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 121486683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).