2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate

C21H19ClN2O6 — CID 19697513

IUPAC2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate
SMILESO=C(OCC(O)CO)c1coc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C21H19ClN2O6/c22-14-5-6-19-17(7-14)24(8-13-3-1-2-4-18(13)30-19)9-20-23-16(12-28-20)21(27)29-11-15(26)10-25/h1-7,12,15,25-26H,8-11H2
InChIKeyRILUWYKRIOGFDM-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.15
Rot. Bonds6

About 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate

2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate (PubChem CID 19697513) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate
PubChem CID19697513
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate
SMILESO=C(OCC(O)CO)c1coc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)n1
InChIInChI=1S/C21H19ClN2O6/c22-14-5-6-19-17(7-14)24(8-13-3-1-2-4-18(13)30-19)9-20-23-16(12-28-20)21(27)29-11-15(26)10-25/h1-7,12,15,25-26H,8-11H2
InChIKeyRILUWYKRIOGFDM-UHFFFAOYSA-N
XLogP3.15
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate (CID 19697513) is 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate is O=C(OCC(O)CO)c1coc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)n1.
What is the InChIKey of 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is RILUWYKRIOGFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c22-14-5-6-19-17(7-14)24(8-13-3-1-2-4-18(13)30-19)9-20-23-16(12-28-20)21(27)29-11-15(26)10-25/h1-7,12,15,25-26H,8-11H2.
What are the key properties of 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate?
2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 430.84 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 19697513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).