3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol

C26H25ClN2O4 — CID 71779826

IUPAC3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol
SMILESCC(C)O.O=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN(Cc1cccnc1)C3
InChIInChI=1S/C23H17ClN2O3.C3H8O/c24-17-5-3-16(4-6-17)20-13-28-23-18(22(20)27)7-8-21-19(23)12-26(14-29-21)11-15-2-1-9-25-10-15;1-3(2)4/h1-10,13H,11-12,14H2;3-4H,1-2H3
InChIKeyNKILEZOFBYFFLV-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.25
Rot. Bonds3

About 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol

3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol (PubChem CID 71779826) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol
PubChem CID71779826
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol
SMILESCC(C)O.O=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN(Cc1cccnc1)C3
InChIInChI=1S/C23H17ClN2O3.C3H8O/c24-17-5-3-16(4-6-17)20-13-28-23-18(22(20)27)7-8-21-19(23)12-26(14-29-21)11-15-2-1-9-25-10-15;1-3(2)4/h1-10,13H,11-12,14H2;3-4H,1-2H3
InChIKeyNKILEZOFBYFFLV-UHFFFAOYSA-N
XLogP5.25
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-9-(2-hydroxyethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 75366704
3-(4-chlorophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282544
6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4971293
3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399899
2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 162640914
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
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
8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
CID 44665001
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640
6,7,10-trimethyl-3-(pyridin-3-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4972479
3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397374
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol?
The IUPAC name of 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol (CID 71779826) is 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol?
The canonical SMILES for 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol is CC(C)O.O=c1c(-c2ccc(Cl)cc2)coc2c3c(ccc12)OCN(Cc1cccnc1)C3.
What is the InChIKey of 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol?
The InChIKey is NKILEZOFBYFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3.C3H8O/c24-17-5-3-16(4-6-17)20-13-28-23-18(22(20)27)7-8-21-19(23)12-26(14-29-21)11-15-2-1-9-25-10-15;1-3(2)4/h1-10,13H,11-12,14H2;3-4H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol?
3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol has a molecular weight of 464.95 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one;propan-2-ol is sourced from PubChem (CID 71779826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).