1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde

C29H34FN3O — CID 170705689

IUPAC1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)CCC1=C(c2ccc(N3CCC(C=O)CC3)cc2)c2ccc3n[nH]c(F)c3c2CCC1
InChIInChI=1S/C29H34FN3O/c1-19(2)6-7-21-4-3-5-24-25(12-13-26-28(24)29(30)32-31-26)27(21)22-8-10-23(11-9-22)33-16-14-20(18-34)15-17-33/h8-13,18-20H,3-7,14-17H2,1-2H3,(H,31,32)
InChIKeyHJQITAHUTXNOMW-UHFFFAOYSA-N
MW459.61 g/mol
LogP6.69
Rot. Bonds6

About 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde

1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170705689) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde
PubChem CID170705689
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC Name1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde
SMILESCC(C)CCC1=C(c2ccc(N3CCC(C=O)CC3)cc2)c2ccc3n[nH]c(F)c3c2CCC1
InChIInChI=1S/C29H34FN3O/c1-19(2)6-7-21-4-3-5-24-25(12-13-26-28(24)29(30)32-31-26)27(21)22-8-10-23(11-9-22)33-16-14-20(18-34)15-17-33/h8-13,18-20H,3-7,14-17H2,1-2H3,(H,31,32)
InChIKeyHJQITAHUTXNOMW-UHFFFAOYSA-N
XLogP6.69
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde (CID 170705689) is 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde is CC(C)CCC1=C(c2ccc(N3CCC(C=O)CC3)cc2)c2ccc3n[nH]c(F)c3c2CCC1.
What is the InChIKey of 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde?
The InChIKey is HJQITAHUTXNOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c1-19(2)6-7-21-4-3-5-24-25(12-13-26-28(24)29(30)32-31-26)27(21)22-8-10-23(11-9-22)33-16-14-20(18-34)15-17-33/h8-13,18-20H,3-7,14-17H2,1-2H3,(H,31,32).
What are the key properties of 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde?
1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 459.61 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-fluoro-7-(3-methylbutyl)-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170705689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).