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

C23H17ClN2O3 — CID 4971293

IUPAC6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESO=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)CN(Cc1cccnc1)CO3
InChIInChI=1S/C23H17ClN2O3/c24-20-9-18-17(16-6-2-1-3-7-16)10-21(27)29-22(18)19-13-26(14-28-23(19)20)12-15-5-4-8-25-11-15/h1-11H,12-14H2
InChIKeyFBUNBYTYQIMUKJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.86
Rot. Bonds3

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

6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 4971293) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID4971293
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESO=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)CN(Cc1cccnc1)CO3
InChIInChI=1S/C23H17ClN2O3/c24-20-9-18-17(16-6-2-1-3-7-16)10-21(27)29-22(18)19-13-26(14-28-23(19)20)12-15-5-4-8-25-11-15/h1-11H,12-14H2
InChIKeyFBUNBYTYQIMUKJ-UHFFFAOYSA-N
XLogP4.86
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 4971293) is 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is O=c1cc(-c2ccccc2)c2cc(Cl)c3c(c2o1)CN(Cc1cccnc1)CO3.
What is the InChIKey of 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is FBUNBYTYQIMUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c24-20-9-18-17(16-6-2-1-3-7-16)10-21(27)29-22(18)19-13-26(14-28-23(19)20)12-15-5-4-8-25-11-15/h1-11H,12-14H2.
What are the key properties of 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 404.85 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-9-(pyridin-3-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 4971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).