6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C30H28N2O3 — CID 58927017

IUPAC6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCc1c(-c2nc3c(ccc4cc(C(C)C)ccc43)o2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C30H28N2O3/c1-16(2)18-8-10-21-19(14-18)9-11-24-26(21)31-29(34-24)25-17(3)23-15-20-6-4-12-32-13-5-7-22(27(20)32)28(23)35-30(25)33/h8-11,14-16H,4-7,12-13H2,1-3H3
InChIKeyWSINBDXLZZTKEO-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.89
Rot. Bonds2

About 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 58927017) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID58927017
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCc1c(-c2nc3c(ccc4cc(C(C)C)ccc43)o2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C30H28N2O3/c1-16(2)18-8-10-21-19(14-18)9-11-24-26(21)31-29(34-24)25-17(3)23-15-20-6-4-12-32-13-5-7-22(27(20)32)28(23)35-30(25)33/h8-11,14-16H,4-7,12-13H2,1-3H3
InChIKeyWSINBDXLZZTKEO-UHFFFAOYSA-N
XLogP6.89
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.89
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-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 58927017) is 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is Cc1c(-c2nc3c(ccc4cc(C(C)C)ccc43)o2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is WSINBDXLZZTKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-16(2)18-8-10-21-19(14-18)9-11-24-26(21)31-29(34-24)25-17(3)23-15-20-6-4-12-32-13-5-7-22(27(20)32)28(23)35-30(25)33/h8-11,14-16H,4-7,12-13H2,1-3H3.
What are the key properties of 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 464.57 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(7-propan-2-ylbenzo[e][1,3]benzoxazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 58927017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).