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

C20H20N4O3 — CID 155032489

IUPAC5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine
SMILESCCCOc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2
InChIInChI=1S/C20H20N4O3/c1-2-7-25-13-10-15-18-17(11-13)26-8-3-6-24(18)19(22-15)12-4-5-16-14(9-12)23-20(21)27-16/h4-5,9-11H,2-3,6-8H2,1H3,(H2,21,23)
InChIKeyMIXUZWKBQSVLNX-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.00
Rot. Bonds4

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

5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 155032489) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine
PubChem CID155032489
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine
SMILESCCCOc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2
InChIInChI=1S/C20H20N4O3/c1-2-7-25-13-10-15-18-17(11-13)26-8-3-6-24(18)19(22-15)12-4-5-16-14(9-12)23-20(21)27-16/h4-5,9-11H,2-3,6-8H2,1H3,(H2,21,23)
InChIKeyMIXUZWKBQSVLNX-UHFFFAOYSA-N
XLogP4.00
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[6-(cyclopropylmethoxy)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
CID 155032378
(2R)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
CID 126700663
6-(6-ethoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-amine
CID 126700906
2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid
CID 126700606
(2S)-2-[[2-(2-amino-[1,3]oxazolo[4,5-b]pyridin-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanamide
CID 126699982
(2R,3S)-1-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]-3-fluoropyrrolidine-2-carboxamide
CID 126700511
5-[(10R)-10-methyl-6-propan-2-yloxy-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-1,3-benzoxazol-2-amine
CID 155032576
methyl (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]oxy]propanoate
CID 126699759
(2S)-2-[[2-(3-amino-1,2,4-benzotriazin-7-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 126699994
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
(2R)-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
CID 140945604
2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 145271913

Frequently Asked Questions

What is the IUPAC name of 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine (CID 155032489) is 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine is CCCOc1cc2c3c(c1)nc(-c1ccc4oc(N)nc4c1)n3CCCO2.
What is the InChIKey of 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is MIXUZWKBQSVLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-7-25-13-10-15-18-17(11-13)26-8-3-6-24(18)19(22-15)12-4-5-16-14(9-12)23-20(21)27-16/h4-5,9-11H,2-3,6-8H2,1H3,(H2,21,23).
What are the key properties of 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine?
5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 364.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-propoxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155032489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).