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

C27H27ClFN5O4 — CID 166870755

About (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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 166870755) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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: 166870755
• Molecular Formula: C27H27ClFN5O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.17
• IUPAC Name: (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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(-c4c(C)cnn4C(C)C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
• InChI: InChI=1S/C27H27ClFN5O4/c1-5-19(36)32-9-10-33-16(12-32)13-38-26-21(27(33)37)24(25-15(4)11-30-34(25)14(2)3)31-23(22(26)28)20-17(29)7-6-8-18(20)35/h5-8,11,14,16,35H,1,9-10,12-13H2,2-4H3/t16-/m1/s1
• InChIKey: NOUOQSXSGVPBCU-MRXNPFEDSA-N
• XLogP: 4.23
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.23
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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870755) is (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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(-c4c(C)cnn4C(C)C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.

What is the InChIKey of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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 NOUOQSXSGVPBCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-5-19(36)32-9-10-33-16(12-32)13-38-26-21(27(33)37)24(25-15(4)11-30-34(25)14(2)3)31-23(22(26)28)20-17(29)7-6-8-18(20)35/h5-8,11,14,16,35H,1,9-10,12-13H2,2-4H3/t16-/m1/s1.

What are the key properties of (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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 540.00 g/mol, XLogP of 4.23, 4 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-(4-methyl-1-propan-2-ylpyrazol-5-yl)-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 166870755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).