9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

C18H22NO3+ — CID 7646810

IUPAC9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCCc1cc(=O)oc2c3c(ccc12)OC[NH+](C1CCCC1)C3
InChIInChI=1S/C18H21NO3/c1-2-12-9-17(20)22-18-14(12)7-8-16-15(18)10-19(11-21-16)13-5-3-4-6-13/h7-9,13H,2-6,10-11H2,1H3/p+1
InChIKeyIOQMJMSNWDRDRU-UHFFFAOYSA-O
MW300.38 g/mol
LogP2.03
Rot. Bonds2

About 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7646810) has the molecular formula C18H22NO3+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7646810
Molecular FormulaC18H22NO3+
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCCc1cc(=O)oc2c3c(ccc12)OC[NH+](C1CCCC1)C3
InChIInChI=1S/C18H21NO3/c1-2-12-9-17(20)22-18-14(12)7-8-16-15(18)10-19(11-21-16)13-5-3-4-6-13/h7-9,13H,2-6,10-11H2,1H3/p+1
InChIKeyIOQMJMSNWDRDRU-UHFFFAOYSA-O
XLogP2.03
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one with MolForge

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Launch Full Analysis

Related Compounds

9-[(3S)-1,1-dioxothiolan-3-yl]-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 41024761
9-[(2-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7707495
4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4894986
9-(3-chloro-4-methylphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2017103
6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one
CID 7732356
9-[(4-fluorophenyl)methyl]-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7559938
4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 770819
N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785
4-ethyl-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6953918
6-chloro-4-ethyl-9-[[(2S)-oxolan-2-yl]methyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7680558
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
CID 11940283

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (CID 7646810) is 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is CCc1cc(=O)oc2c3c(ccc12)OC[NH+](C1CCCC1)C3.
What is the InChIKey of 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is IOQMJMSNWDRDRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO3/c1-2-12-9-17(20)22-18-14(12)7-8-16-15(18)10-19(11-21-16)13-5-3-4-6-13/h7-9,13H,2-6,10-11H2,1H3/p+1.
What are the key properties of 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 300.38 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7646810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).