N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

C23H19BrN4O2 — CID 170459481

IUPACN-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(Oc3ccc4ncc(Br)cc4c3)cc2)N=N1
InChIInChI=1S/C23H19BrN4O2/c1-2-3-11-23(27-28-23)12-10-22(29)26-18-4-6-19(7-5-18)30-20-8-9-21-16(14-20)13-17(24)15-25-21/h1,4-9,13-15H,3,10-12H2,(H,26,29)
InChIKeyVFAZMPGSNIQSFY-UHFFFAOYSA-N
MW463.34 g/mol
LogP6.08
Rot. Bonds8

About N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 170459481) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
PubChem CID170459481
Molecular FormulaC23H19BrN4O2
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC NameN-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(Oc3ccc4ncc(Br)cc4c3)cc2)N=N1
InChIInChI=1S/C23H19BrN4O2/c1-2-3-11-23(27-28-23)12-10-22(29)26-18-4-6-19(7-5-18)30-20-8-9-21-16(14-20)13-17(24)15-25-21/h1,4-9,13-15H,3,10-12H2,(H,26,29)
InChIKeyVFAZMPGSNIQSFY-UHFFFAOYSA-N
XLogP6.08
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
CID 166409456
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]propanamide
CID 167801991
N-(3-bromoquinolin-6-yl)acetamide
CID 15378467
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
CID 167901371
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazol-4-yl]propanamide
CID 167875621
3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide
CID 167867290

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The IUPAC name of N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 170459481) is N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The canonical SMILES for N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)Nc2ccc(Oc3ccc4ncc(Br)cc4c3)cc2)N=N1.
What is the InChIKey of N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The InChIKey is VFAZMPGSNIQSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2/c1-2-3-11-23(27-28-23)12-10-22(29)26-18-4-6-19(7-5-18)30-20-8-9-21-16(14-20)13-17(24)15-25-21/h1,4-9,13-15H,3,10-12H2,(H,26,29).
What are the key properties of N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 463.34 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 170459481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).