15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one

C26H17N7O2 — CID 153295744

IUPAC15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one
SMILESO=C1COc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1
InChIInChI=1S/C26H17N7O2/c34-23-13-35-18-3-1-2-15(7-18)20-11-28-12-22-24(20)31-26(30-22)25-19-8-14(4-5-21(19)32-33-25)16-6-17(29-23)10-27-9-16/h1-12H,13H2,(H,29,34)(H,30,31)(H,32,33)
InChIKeyMUQFTBHLXJOYBZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.56
Rot. Bonds

About 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one

15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one (PubChem CID 153295744) has the molecular formula C26H17N7O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one.

Molecular Properties

Compound Name15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one
PubChem CID153295744
Molecular FormulaC26H17N7O2
Molecular Weight459.47 g/mol
Exact Mass459.14
IUPAC Name15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one
SMILESO=C1COc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1
InChIInChI=1S/C26H17N7O2/c34-23-13-35-18-3-1-2-15(7-18)20-11-28-12-22-24(20)31-26(30-22)25-19-8-14(4-5-21(19)32-33-25)16-6-17(29-23)10-27-9-16/h1-12H,13H2,(H,29,34)(H,30,31)(H,32,33)
InChIKeyMUQFTBHLXJOYBZ-UHFFFAOYSA-N
XLogP4.56
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one?
The IUPAC name of 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one (CID 153295744) is 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one.
What is the SMILES notation for 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one?
The canonical SMILES for 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one is O=C1COc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1.
What is the InChIKey of 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one?
The InChIKey is MUQFTBHLXJOYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N7O2/c34-23-13-35-18-3-1-2-15(7-18)20-11-28-12-22-24(20)31-26(30-22)25-19-8-14(4-5-21(19)32-33-25)16-6-17(29-23)10-27-9-16/h1-12H,13H2,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one?
15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one has a molecular weight of 459.47 g/mol, XLogP of 4.56, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxa-3,7,18,21,28,29,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4,6,8,10(33),11,13,19,21,23(32),24(31),25,27(30)-tetradecaen-17-one is sourced from PubChem (CID 153295744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).