(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one

C34H42FN5O5 — CID 166870797

IUPAC(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
SMILESC=CCOc1cccc(F)c1-c1nc(N2CC(N(C)C3COC3)CC2(C)C)c2c(c1C)OC[C@H]1CN(C(=O)C=C)CCN1C2=O
InChIInChI=1S/C34H42FN5O5/c1-7-14-44-26-11-9-10-25(35)28(26)30-21(3)31-29(33(42)39-13-12-38(27(41)8-2)16-23(39)20-45-31)32(36-30)40-17-22(15-34(40,4)5)37(6)24-18-43-19-24/h7-11,22-24H,1-2,12-20H2,3-6H3/t22?,23-/m1/s1
InChIKeyICJAGUPDDXGFJF-OZAIVSQSSA-N
MW619.74 g/mol
LogP3.68
Rot. Bonds8

About (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one

(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one (PubChem CID 166870797) has the molecular formula C34H42FN5O5 and a molecular weight of 619.74 g/mol. Its IUPAC name is (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
PubChem CID166870797
Molecular FormulaC34H42FN5O5
Molecular Weight619.74 g/mol
Exact Mass619.32
IUPAC Name(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
SMILESC=CCOc1cccc(F)c1-c1nc(N2CC(N(C)C3COC3)CC2(C)C)c2c(c1C)OC[C@H]1CN(C(=O)C=C)CCN1C2=O
InChIInChI=1S/C34H42FN5O5/c1-7-14-44-26-11-9-10-25(35)28(26)30-21(3)31-29(33(42)39-13-12-38(27(41)8-2)16-23(39)20-45-31)32(36-30)40-17-22(15-34(40,4)5)37(6)24-18-43-19-24/h7-11,22-24H,1-2,12-20H2,3-6H3/t22?,23-/m1/s1
InChIKeyICJAGUPDDXGFJF-OZAIVSQSSA-N
XLogP3.68
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.74
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?
The IUPAC name of (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one (CID 166870797) is (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one.
What is the SMILES notation for (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?
The canonical SMILES for (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one is C=CCOc1cccc(F)c1-c1nc(N2CC(N(C)C3COC3)CC2(C)C)c2c(c1C)OC[C@H]1CN(C(=O)C=C)CCN1C2=O.
What is the InChIKey of (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?
The InChIKey is ICJAGUPDDXGFJF-OZAIVSQSSA-N. The full InChI is InChI=1S/C34H42FN5O5/c1-7-14-44-26-11-9-10-25(35)28(26)30-21(3)31-29(33(42)39-13-12-38(27(41)8-2)16-23(39)20-45-31)32(36-30)40-17-22(15-34(40,4)5)37(6)24-18-43-19-24/h7-11,22-24H,1-2,12-20H2,3-6H3/t22?,23-/m1/s1.
What are the key properties of (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one?
(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one has a molecular weight of 619.74 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one is sourced from PubChem (CID 166870797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).