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

C23H23ClNO3+ — CID 2014073

IUPAC12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
SMILESCc1ccc(C[NH+]2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1
InChIInChI=1S/C23H22ClNO3/c1-14-6-8-15(9-7-14)11-25-12-19-21-18(10-20(24)22(19)27-13-25)16-4-2-3-5-17(16)23(26)28-21/h6-10H,2-5,11-13H2,1H3/p+1
InChIKeyNRFBXHKMQXXONI-UHFFFAOYSA-O
MW396.89 g/mol
LogP3.57
Rot. Bonds2

About 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

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 (PubChem CID 2014073) has the molecular formula C23H23ClNO3+ and a molecular weight of 396.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
PubChem CID2014073
Molecular FormulaC23H23ClNO3+
Molecular Weight396.89 g/mol
Exact Mass396.14
IUPAC Name12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
SMILESCc1ccc(C[NH+]2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1
InChIInChI=1S/C23H22ClNO3/c1-14-6-8-15(9-7-14)11-25-12-19-21-18(10-20(24)22(19)27-13-25)16-4-2-3-5-17(16)23(26)28-21/h6-10H,2-5,11-13H2,1H3/p+1
InChIKeyNRFBXHKMQXXONI-UHFFFAOYSA-O
XLogP3.57
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.57
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-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2040775
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
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
2-methyl-6-(pyridin-4-ylmethyl)-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 7643809
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
12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2014062
6-chloro-4-ethyl-9-(furan-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7274471
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-[(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
7-methyl-10-[[(2S)-oxolan-2-yl]methyl]-2,3,4,9,10,11-hexahydro-1H-isochromeno[4,3-g][1,3]benzoxazin-10-ium-5-one
CID 7647856
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C[NH+]2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1.
What is the InChIKey of 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?
The InChIKey is NRFBXHKMQXXONI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClNO3/c1-14-6-8-15(9-7-14)11-25-12-19-21-18(10-20(24)22(19)27-13-25)16-4-2-3-5-17(16)23(26)28-21/h6-10H,2-5,11-13H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 396.89 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2014073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).