(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C28H30ClFN4O5 — CID 166869723

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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 166869723) has the molecular formula C28H30ClFN4O5 and a molecular weight of 557.02 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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: 166869723
• Molecular Formula: C28H30ClFN4O5
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.19
• IUPAC Name: (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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(OCC4N(C)CCC45CC5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
• InChI: InChI=1S/C28H30ClFN4O5/c1-3-20(36)33-11-12-34-16(13-33)14-38-25-22(27(34)37)26(39-15-19-28(7-8-28)9-10-32(19)2)31-24(23(25)29)21-17(30)5-4-6-18(21)35/h3-6,16,19,35H,1,7-15H2,2H3/t16-,19?/m1/s1
• InChIKey: KZIGAPGMKIHBTH-VTBWFHPJSA-N
• XLogP: 3.34
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166869723) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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(OCC4N(C)CCC45CC5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.

What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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 KZIGAPGMKIHBTH-VTBWFHPJSA-N. The full InChI is InChI=1S/C28H30ClFN4O5/c1-3-20(36)33-11-12-34-16(13-33)14-38-25-22(27(34)37)26(39-15-19-28(7-8-28)9-10-32(19)2)31-24(23(25)29)21-17(30)5-4-6-18(21)35/h3-6,16,19,35H,1,7-15H2,2H3/t16-,19?/m1/s1.

What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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 557.02 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-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 166869723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).