6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine

C22H17N3O3 — CID 155051518

IUPAC6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2oc(-c3ccc4c(c3)NC(c3ccc5c(c3)NCCO5)O4)nc2c1
InChIInChI=1S/C22H17N3O3/c1-2-4-19-15(3-1)24-21(27-19)14-6-8-20-17(12-14)25-22(28-20)13-5-7-18-16(11-13)23-9-10-26-18/h1-8,11-12,22-23,25H,9-10H2
InChIKeyAWIDVDFUEUYVIP-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.80
Rot. Bonds2

About 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine

6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 155051518) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID155051518
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2oc(-c3ccc4c(c3)NC(c3ccc5c(c3)NCCO5)O4)nc2c1
InChIInChI=1S/C22H17N3O3/c1-2-4-19-15(3-1)24-21(27-19)14-6-8-20-17(12-14)25-22(28-20)13-5-7-18-16(11-13)23-9-10-26-18/h1-8,11-12,22-23,25H,9-10H2
InChIKeyAWIDVDFUEUYVIP-UHFFFAOYSA-N
XLogP4.80
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 155051518) is 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine is c1ccc2oc(-c3ccc4c(c3)NC(c3ccc5c(c3)NCCO5)O4)nc2c1.
What is the InChIKey of 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is AWIDVDFUEUYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-2-4-19-15(3-1)24-21(27-19)14-6-8-20-17(12-14)25-22(28-20)13-5-7-18-16(11-13)23-9-10-26-18/h1-8,11-12,22-23,25H,9-10H2.
What are the key properties of 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine?
6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 371.40 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,3-benzoxazol-2-yl)-2,3-dihydro-1,3-benzoxazol-2-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 155051518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).