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

C23H22ClNO3 — CID 7735553

IUPAC6-chloro-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(C)c2cc(Cl)c3c(c2oc1=O)CN([C@@H]1CCCc2ccccc21)CO3
InChIInChI=1S/C23H22ClNO3/c1-13-14(2)23(26)28-21-17(13)10-19(24)22-18(21)11-25(12-27-22)20-9-5-7-15-6-3-4-8-16(15)20/h3-4,6,8,10,20H,5,7,9,11-12H2,1-2H3/t20-/m1/s1
InChIKeyLGHOIKHZKBJTHV-HXUWFJFHSA-N
MW395.89 g/mol
LogP5.29
Rot. Bonds1

About 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

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 (PubChem CID 7735553) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-chloro-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID7735553
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name6-chloro-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(C)c2cc(Cl)c3c(c2oc1=O)CN([C@@H]1CCCc2ccccc21)CO3
InChIInChI=1S/C23H22ClNO3/c1-13-14(2)23(26)28-21-17(13)10-19(24)22-18(21)11-25(12-27-22)20-9-5-7-15-6-3-4-8-16(15)20/h3-4,6,8,10,20H,5,7,9,11-12H2,1-2H3/t20-/m1/s1
InChIKeyLGHOIKHZKBJTHV-HXUWFJFHSA-N
XLogP5.29
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3491131
3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3714750
3-benzyl-6-chloro-9-[(2,4-dichlorophenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 5112869
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine
CID 141000985
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
2,5-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrole
CID 94161380
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(2,4,6-trimethylphenyl)imidazolidine
CID 140718493
methyl 2-[6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 28934655
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
3-ethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2,5-dione
CID 64968921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN([C@@H]1CCCc2ccccc21)CO3.
What is the InChIKey of 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?
The InChIKey is LGHOIKHZKBJTHV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-13-14(2)23(26)28-21-17(13)10-19(24)22-18(21)11-25(12-27-22)20-9-5-7-15-6-3-4-8-16(15)20/h3-4,6,8,10,20H,5,7,9,11-12H2,1-2H3/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.89 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7735553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).