8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

C22H21ClNO3+ — CID 2006410

IUPAC8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(c(Cl)cc2c2c1CCC2)OC[NH+](CCc1ccccc1)C3
InChIInChI=1S/C22H20ClNO3/c23-19-11-17-15-7-4-8-16(15)22(25)27-20(17)18-12-24(13-26-21(18)19)10-9-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2/p+1
InChIKeyQGPKDKOLOGDSDD-UHFFFAOYSA-O
MW382.87 g/mol
LogP2.91
Rot. Bonds3

About 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one (PubChem CID 2006410) has the molecular formula C22H21ClNO3+ and a molecular weight of 382.87 g/mol. Its IUPAC name is 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one.

Molecular Properties

Compound Name8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
PubChem CID2006410
Molecular FormulaC22H21ClNO3+
Molecular Weight382.87 g/mol
Exact Mass382.12
IUPAC Name8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
SMILESO=c1oc2c3c(c(Cl)cc2c2c1CCC2)OC[NH+](CCc1ccccc1)C3
InChIInChI=1S/C22H20ClNO3/c23-19-11-17-15-7-4-8-16(15)22(25)27-20(17)18-12-24(13-26-21(18)19)10-9-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2/p+1
InChIKeyQGPKDKOLOGDSDD-UHFFFAOYSA-O
XLogP2.91
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2040775
6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7730460
3-benzyl-6-chloro-9-(furan-2-ylmethyl)-4-methyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2010974
8-chloro-4-(pyridin-3-ylmethyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 4973221
6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7641662
6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7645821
6-chloro-9-[(4-methoxyphenyl)methyl]-3,4-dimethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2035386
12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2014062
4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide
CID 4892538
8-chloro-4-(2,3-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 3846808
4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2013226

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The IUPAC name of 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one (CID 2006410) is 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one.
What is the SMILES notation for 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The canonical SMILES for 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one is O=c1oc2c3c(c(Cl)cc2c2c1CCC2)OC[NH+](CCc1ccccc1)C3.
What is the InChIKey of 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
The InChIKey is QGPKDKOLOGDSDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClNO3/c23-19-11-17-15-7-4-8-16(15)22(25)27-20(17)18-12-24(13-26-21(18)19)10-9-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2/p+1.
What are the key properties of 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one?
8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one has a molecular weight of 382.87 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one is sourced from PubChem (CID 2006410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).