6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

C23H18ClN2O3+ — CID 7645821

IUPAC6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESO=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)C[NH+](Cc1ccncc1)CO3
InChIInChI=1S/C23H17ClN2O3/c24-20-10-18-17(16-4-2-1-3-5-16)11-21(27)29-22(18)19-13-26(14-28-23(19)20)12-15-6-8-25-9-7-15/h1-11H,12-14H2/p+1
InChIKeyQZJANLCSKNPLKE-UHFFFAOYSA-O
MW405.86 g/mol
LogP3.44
Rot. Bonds3

About 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7645821) has the molecular formula C23H18ClN2O3+ and a molecular weight of 405.86 g/mol. Its IUPAC name is 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7645821
Molecular FormulaC23H18ClN2O3+
Molecular Weight405.86 g/mol
Exact Mass405.10
IUPAC Name6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESO=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)C[NH+](Cc1ccncc1)CO3
InChIInChI=1S/C23H17ClN2O3/c24-20-10-18-17(16-4-2-1-3-5-16)11-21(27)29-22(18)19-13-26(14-28-23(19)20)12-15-6-8-25-9-7-15/h1-11H,12-14H2/p+1
InChIKeyQZJANLCSKNPLKE-UHFFFAOYSA-O
XLogP3.44
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4971293
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-9-[(4-methoxyphenyl)methyl]-3,4-dimethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 2035386
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
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
9-(3-hydroxypropyl)-4-phenyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7679882
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-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3736026
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-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3804253
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-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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 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) is 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is O=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)C[NH+](Cc1ccncc1)CO3.
What is the InChIKey of 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is QZJANLCSKNPLKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17ClN2O3/c24-20-10-18-17(16-4-2-1-3-5-16)11-21(27)29-22(18)19-13-26(14-28-23(19)20)12-15-6-8-25-9-7-15/h1-11H,12-14H2/p+1.
What are the key properties of 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 405.86 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-9-(pyridin-4-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7645821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).