3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide

C27H33FN4O4 — CID 73055433

IUPAC3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIInChI=1S/C27H33FN4O4/c1-4-19(33)11-6-5-7-13-22(31-26(34)27(28)16-32(2)17-27)25-29-15-23(36-25)20-14-18-10-8-9-12-21(18)30-24(20)35-3/h8-10,12,14-15,22H,4-7,11,13,16-17H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyZZKAPZIIFYHEMQ-QFIPXVFZSA-N
MW496.58 g/mol
LogP4.64
Rot. Bonds12

About 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide

3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide (PubChem CID 73055433) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
PubChem CID73055433
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIInChI=1S/C27H33FN4O4/c1-4-19(33)11-6-5-7-13-22(31-26(34)27(28)16-32(2)17-27)25-29-15-23(36-25)20-14-18-10-8-9-12-21(18)30-24(20)35-3/h8-10,12,14-15,22H,4-7,11,13,16-17H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyZZKAPZIIFYHEMQ-QFIPXVFZSA-N
XLogP4.64
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide (CID 73055433) is 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1(F)CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)o1.
What is the InChIKey of 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The InChIKey is ZZKAPZIIFYHEMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-4-19(33)11-6-5-7-13-22(31-26(34)27(28)16-32(2)17-27)25-29-15-23(36-25)20-14-18-10-8-9-12-21(18)30-24(20)35-3/h8-10,12,14-15,22H,4-7,11,13,16-17H2,1-3H3,(H,31,34)/t22-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 73055433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).