7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione

C18H23ClN2O2 — CID 46224100

IUPAC7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCCCCCCC1CC2(C)NC(=O)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-12-11-18(2)20-16(22)14-10-13(19)8-9-15(14)21(18)17(12)23/h8-10,12H,3-7,11H2,1-2H3,(H,20,22)
InChIKeyLALLCGZLGIAPMJ-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.12
Rot. Bonds5

About 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione

7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 46224100) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID46224100
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCCCCCCC1CC2(C)NC(=O)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-12-11-18(2)20-16(22)14-10-13(19)8-9-15(14)21(18)17(12)23/h8-10,12H,3-7,11H2,1-2H3,(H,20,22)
InChIKeyLALLCGZLGIAPMJ-UHFFFAOYSA-N
XLogP4.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione (CID 46224100) is 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione is CCCCCCC1CC2(C)NC(=O)c3cc(Cl)ccc3N2C1=O.
What is the InChIKey of 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is LALLCGZLGIAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-12-11-18(2)20-16(22)14-10-13(19)8-9-15(14)21(18)17(12)23/h8-10,12H,3-7,11H2,1-2H3,(H,20,22).
What are the key properties of 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione?
7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 334.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-hexyl-3a-methyl-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 46224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).