7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene

C17H18N4O — CID 137062026

IUPAC7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene
SMILESc1cc2cc(c1)-c1cnc3ccc(nn13)NCCCCCO2
InChIInChI=1S/C17H18N4O/c1-2-9-18-16-7-8-17-19-12-15(21(17)20-16)13-5-4-6-14(11-13)22-10-3-1/h4-8,11-12H,1-3,9-10H2,(H,18,20)
InChIKeySUUOJCKRZPQUHP-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.37
Rot. Bonds

About 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene

7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene (PubChem CID 137062026) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene.

Molecular Properties

Compound Name7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene
PubChem CID137062026
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene
SMILESc1cc2cc(c1)-c1cnc3ccc(nn13)NCCCCCO2
InChIInChI=1S/C17H18N4O/c1-2-9-18-16-7-8-17-19-12-15(21(17)20-16)13-5-4-6-14(11-13)22-10-3-1/h4-8,11-12H,1-3,9-10H2,(H,18,20)
InChIKeySUUOJCKRZPQUHP-UHFFFAOYSA-N
XLogP3.37
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene?
The IUPAC name of 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene (CID 137062026) is 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene.
What is the SMILES notation for 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene?
The canonical SMILES for 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene is c1cc2cc(c1)-c1cnc3ccc(nn13)NCCCCCO2.
What is the InChIKey of 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene?
The InChIKey is SUUOJCKRZPQUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-9-18-16-7-8-17-19-12-15(21(17)20-16)13-5-4-6-14(11-13)22-10-3-1/h4-8,11-12H,1-3,9-10H2,(H,18,20).
What are the key properties of 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene?
7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene has a molecular weight of 294.36 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-13,18,20,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(19),2(22),3,5,14(21),15,17-heptaene is sourced from PubChem (CID 137062026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).