5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one

C21H20N4O3 — CID 145271975

IUPAC5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)ccc2o1
InChIInChI=1S/C21H20N4O3/c26-21-24-15-8-13(4-5-17(15)28-21)20-23-16-9-14(22-11-12-2-3-12)10-18-19(16)25(20)6-1-7-27-18/h4-5,8-10,12,22H,1-3,6-7,11H2,(H,24,26)
InChIKeyCHXPCNVGUFXVNH-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.74
Rot. Bonds4

About 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one

5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 145271975) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID145271975
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)ccc2o1
InChIInChI=1S/C21H20N4O3/c26-21-24-15-8-13(4-5-17(15)28-21)20-23-16-9-14(22-11-12-2-3-12)10-18-19(16)25(20)6-1-7-27-18/h4-5,8-10,12,22H,1-3,6-7,11H2,(H,24,26)
InChIKeyCHXPCNVGUFXVNH-UHFFFAOYSA-N
XLogP3.74
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one (CID 145271975) is 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)ccc2o1.
What is the InChIKey of 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CHXPCNVGUFXVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21-24-15-8-13(4-5-17(15)28-21)20-23-16-9-14(22-11-12-2-3-12)10-18-19(16)25(20)6-1-7-27-18/h4-5,8-10,12,22H,1-3,6-7,11H2,(H,24,26).
What are the key properties of 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one?
5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 376.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 145271975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).