(7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one

C18H24N6O2 — CID 171350301

IUPAC(7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one
SMILESO=C1NCCCNCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIInChI=1S/C18H24N6O2/c25-18-20-8-2-7-19-11-13-3-1-4-16(21-13)22-17-10-15(23-24-17)12-5-6-14(9-12)26-18/h1,3-4,10,12,14,19H,2,5-9,11H2,(H,20,25)(H2,21,22,23,24)/t12-,14+/m0/s1
InChIKeyQHDHNVYJGXJIAV-GXTWGEPZSA-N
MW356.43 g/mol
LogP2.40
Rot. Bonds

About (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one

(7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one (PubChem CID 171350301) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one.

Molecular Properties

Compound Name(7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one
PubChem CID171350301
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one
SMILESO=C1NCCCNCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIInChI=1S/C18H24N6O2/c25-18-20-8-2-7-19-11-13-3-1-4-16(21-13)22-17-10-15(23-24-17)12-5-6-14(9-12)26-18/h1,3-4,10,12,14,19H,2,5-9,11H2,(H,20,25)(H2,21,22,23,24)/t12-,14+/m0/s1
InChIKeyQHDHNVYJGXJIAV-GXTWGEPZSA-N
XLogP2.40
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one?
The IUPAC name of (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one (CID 171350301) is (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one.
What is the SMILES notation for (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one?
The canonical SMILES for (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one is O=C1NCCCNCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1.
What is the InChIKey of (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one?
The InChIKey is QHDHNVYJGXJIAV-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-18-20-8-2-7-19-11-13-3-1-4-16(21-13)22-17-10-15(23-24-17)12-5-6-14(9-12)26-18/h1,3-4,10,12,14,19H,2,5-9,11H2,(H,20,25)(H2,21,22,23,24)/t12-,14+/m0/s1.
What are the key properties of (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one?
(7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one has a molecular weight of 356.43 g/mol, XLogP of 2.40, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-11-oxa-2,4,5,13,17,23-hexazatetracyclo[17.3.1.13,6.17,10]pentacosa-1(22),3,6(25),19(23),20-pentaen-12-one is sourced from PubChem (CID 171350301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).