1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde

C27H25FN4O2S — CID 166461415

IUPAC1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cc(N6CCC(C=O)CC6)ccc5F)ccc4c23)C(=O)N1
InChIInChI=1S/C27H25FN4O2S/c1-15-13-29-25-24-18-3-5-22(31-21(18)6-7-23(24)35-26(25)27(34)30-15)19-12-17(2-4-20(19)28)32-10-8-16(14-33)9-11-32/h2-7,12,14-16,29H,8-11,13H2,1H3,(H,30,34)/t15-/m1/s1
InChIKeyAANHYMHRMUSUOZ-OAHLLOKOSA-N
MW488.59 g/mol
LogP5.21
Rot. Bonds3

About 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde

1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 166461415) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID166461415
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC Name1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cc(N6CCC(C=O)CC6)ccc5F)ccc4c23)C(=O)N1
InChIInChI=1S/C27H25FN4O2S/c1-15-13-29-25-24-18-3-5-22(31-21(18)6-7-23(24)35-26(25)27(34)30-15)19-12-17(2-4-20(19)28)32-10-8-16(14-33)9-11-32/h2-7,12,14-16,29H,8-11,13H2,1H3,(H,30,34)/t15-/m1/s1
InChIKeyAANHYMHRMUSUOZ-OAHLLOKOSA-N
XLogP5.21
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde (CID 166461415) is 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde is C[C@@H]1CNc2c(sc3ccc4nc(-c5cc(N6CCC(C=O)CC6)ccc5F)ccc4c23)C(=O)N1.
What is the InChIKey of 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is AANHYMHRMUSUOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-15-13-29-25-24-18-3-5-22(31-21(18)6-7-23(24)35-26(25)27(34)30-15)19-12-17(2-4-20(19)28)32-10-8-16(14-33)9-11-32/h2-7,12,14-16,29H,8-11,13H2,1H3,(H,30,34)/t15-/m1/s1.
What are the key properties of 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 488.59 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166461415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).