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

C19H18ClN2O3+ — CID 7641662

IUPAC6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCc1c(C)c2cc(Cl)c3c(c2oc1=O)C[NH+](Cc1ccccn1)CO3
InChIInChI=1S/C19H17ClN2O3/c1-11-12(2)19(23)25-17-14(11)7-16(20)18-15(17)9-22(10-24-18)8-13-5-3-4-6-21-13/h3-7H,8-10H2,1-2H3/p+1
InChIKeyAQYYXRDTFLKNMN-UHFFFAOYSA-O
MW357.82 g/mol
LogP2.39
Rot. Bonds2

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

6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one (PubChem CID 7641662) has the molecular formula C19H18ClN2O3+ and a molecular weight of 357.82 g/mol. Its IUPAC name is 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.

Molecular Properties

Compound Name6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
PubChem CID7641662
Molecular FormulaC19H18ClN2O3+
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
SMILESCc1c(C)c2cc(Cl)c3c(c2oc1=O)C[NH+](Cc1ccccn1)CO3
InChIInChI=1S/C19H17ClN2O3/c1-11-12(2)19(23)25-17-14(11)7-16(20)18-15(17)9-22(10-24-18)8-13-5-3-4-6-21-13/h3-7H,8-10H2,1-2H3/p+1
InChIKeyAQYYXRDTFLKNMN-UHFFFAOYSA-O
XLogP2.39
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.39
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-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-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 7735553
6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4261109
6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825481
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
6-chloro-3,4-dimethyl-9-(5-methyl-1,2-oxazol-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4902392
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 4896897
3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3282031
3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3418220
3-benzyl-6-chloro-4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3611775
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The IUPAC name of 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) is 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one.
What is the SMILES notation for 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The canonical SMILES for 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is Cc1c(C)c2cc(Cl)c3c(c2oc1=O)C[NH+](Cc1ccccn1)CO3.
What is the InChIKey of 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
The InChIKey is AQYYXRDTFLKNMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17ClN2O3/c1-11-12(2)19(23)25-17-14(11)7-16(20)18-15(17)9-22(10-24-18)8-13-5-3-4-6-21-13/h3-7H,8-10H2,1-2H3/p+1.
What are the key properties of 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one?
6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one has a molecular weight of 357.82 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dimethyl-9-(pyridin-2-ylmethyl)-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is sourced from PubChem (CID 7641662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).