7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde

C24H18ClN3O — CID 177232158

IUPAC7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde
SMILESO=Cc1cn2ccc(C3=C(c4ccncc4Cl)CCCc4ccccc43)cc2n1
InChIInChI=1S/C24H18ClN3O/c25-22-13-26-10-8-20(22)21-7-3-5-16-4-1-2-6-19(16)24(21)17-9-11-28-14-18(15-29)27-23(28)12-17/h1-2,4,6,8-15H,3,5,7H2
InChIKeyZFTGASKQIYMYCB-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.49
Rot. Bonds3

About 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde

7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde (PubChem CID 177232158) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde
PubChem CID177232158
Molecular FormulaC24H18ClN3O
Molecular Weight399.88 g/mol
Exact Mass399.11
IUPAC Name7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde
SMILESO=Cc1cn2ccc(C3=C(c4ccncc4Cl)CCCc4ccccc43)cc2n1
InChIInChI=1S/C24H18ClN3O/c25-22-13-26-10-8-20(22)21-7-3-5-16-4-1-2-6-19(16)24(21)17-9-11-28-14-18(15-29)27-23(28)12-17/h1-2,4,6,8-15H,3,5,7H2
InChIKeyZFTGASKQIYMYCB-UHFFFAOYSA-N
XLogP5.49
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde?
The IUPAC name of 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde (CID 177232158) is 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde.
What is the SMILES notation for 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde?
The canonical SMILES for 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde is O=Cc1cn2ccc(C3=C(c4ccncc4Cl)CCCc4ccccc43)cc2n1.
What is the InChIKey of 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde?
The InChIKey is ZFTGASKQIYMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O/c25-22-13-26-10-8-20(22)21-7-3-5-16-4-1-2-6-19(16)24(21)17-9-11-28-14-18(15-29)27-23(28)12-17/h1-2,4,6,8-15H,3,5,7H2.
What are the key properties of 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde?
7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde has a molecular weight of 399.88 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(3-chloro-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]imidazo[1,2-a]pyridine-2-carbaldehyde is sourced from PubChem (CID 177232158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).