16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
C31H34ClFN4O4 — CID 166056470
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(C)cccc5O)c(F)c4n(CC4CCCN4C)c3=O)N2CC1C
InChIInChI=1S/C31H34ClFN4O4/c1-5-24(39)35-15-20-16-41-30-29(36(20)13-18(35)3)21-12-22(32)26(25-17(2)8-6-10-23(25)38)27(33)28(21)37(31(30)40)14-19-9-7-11-34(19)4/h5-6,8,10,12,18-20,38H,1,7,9,11,13-16H2,2-4H3
InChIKeyNWXHQKZZXAFRJU-UHFFFAOYSA-N
MW581.09 g/mol
LogP4.55
Rot. Bonds4
About 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056470) has the molecular formula C31H34ClFN4O4 and a molecular weight of 581.09 g/mol. Its IUPAC name is 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
Molecular Properties
| Compound Name | 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one |
|---|---|
| PubChem CID | 166056470 |
| Molecular Formula | C31H34ClFN4O4 |
| Molecular Weight | 581.09 g/mol |
| Exact Mass | 580.23 |
| IUPAC Name | 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one |
| SMILES | C=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(C)cccc5O)c(F)c4n(CC4CCCN4C)c3=O)N2CC1C |
| InChI | InChI=1S/C31H34ClFN4O4/c1-5-24(39)35-15-20-16-41-30-29(36(20)13-18(35)3)21-12-22(32)26(25-17(2)8-6-10-23(25)38)27(33)28(21)37(31(30)40)14-19-9-7-11-34(19)4/h5-6,8,10,12,18-20,38H,1,7,9,11,13-16H2,2-4H3 |
| InChIKey | NWXHQKZZXAFRJU-UHFFFAOYSA-N |
| XLogP | 4.55 |
| TPSA | 78.25 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 581.09 |
| LogP ≤ 5 | 4.55 |
| 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 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056470) is 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2COc3c(c4cc(Cl)c(-c5c(C)cccc5O)c(F)c4n(CC4CCCN4C)c3=O)N2CC1C.
What is the InChIKey of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is NWXHQKZZXAFRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O4/c1-5-24(39)35-15-20-16-41-30-29(36(20)13-18(35)3)21-12-22(32)26(25-17(2)8-6-10-23(25)38)27(33)28(21)37(31(30)40)14-19-9-7-11-34(19)4/h5-6,8,10,12,18-20,38H,1,7,9,11,13-16H2,2-4H3.
What are the key properties of 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 581.09 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166056470 — identifiers, structure, computed properties (public domain)
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