(11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C27H26ClFN6O4 — CID 166869941

About (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166869941) has the molecular formula C27H26ClFN6O4 and a molecular weight of 552.99 g/mol. Its IUPAC name is (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

• Compound Name: (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• PubChem CID: 166869941
• Molecular Formula: C27H26ClFN6O4
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.17
• IUPAC Name: (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• SMILES: C=CC(=O)N1CCN2C(=O)c3c(N4Cc5cnn(C)c5[C@H]4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
• InChI: InChI=1S/C27H26ClFN6O4/c1-4-19(37)33-8-9-34-16(12-33)13-39-25-21(27(34)38)26(35-11-15-10-30-32(3)24(15)14(35)2)31-23(22(25)28)20-17(29)6-5-7-18(20)36/h4-7,10,14,16,36H,1,8-9,11-13H2,2-3H3/t14-,16-/m1/s1
• InChIKey: VCWLAJLTKLGJRN-GDBMZVCRSA-N
• XLogP: 3.29
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The IUPAC name of (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166869941) is (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

What is the SMILES notation for (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The canonical SMILES for (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4Cc5cnn(C)c5[C@H]4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.

What is the InChIKey of (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The InChIKey is VCWLAJLTKLGJRN-GDBMZVCRSA-N. The full InChI is InChI=1S/C27H26ClFN6O4/c1-4-19(37)33-8-9-34-16(12-33)13-39-25-21(27(34)38)26(35-11-15-10-30-32(3)24(15)14(35)2)31-23(22(25)28)20-17(29)6-5-7-18(20)36/h4-7,10,14,16,36H,1,8-9,11-13H2,2-3H3/t14-,16-/m1/s1.

What are the key properties of (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

(11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 552.99 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166869941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).