12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one

C19H11N3O2 — CID 10064156

IUPAC12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
SMILESO=c1[nH]c2c(o1)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c12
InChIInChI=1S/C19H11N3O2/c23-19-22-17-13-9-5-1-3-7-11(9)20-15(13)16-14(18(17)24-19)10-6-2-4-8-12(10)21-16/h1-8,20-21H,(H,22,23)
InChIKeyJGOHVXVAWLSFIK-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.39
Rot. Bonds

About 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one

12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one (PubChem CID 10064156) has the molecular formula C19H11N3O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one.

Molecular Properties

Compound Name12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
PubChem CID10064156
Molecular FormulaC19H11N3O2
Molecular Weight313.32 g/mol
Exact Mass313.09
IUPAC Name12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
SMILESO=c1[nH]c2c(o1)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c12
InChIInChI=1S/C19H11N3O2/c23-19-22-17-13-9-5-1-3-7-11(9)20-15(13)16-14(18(17)24-19)10-6-2-4-8-12(10)21-16/h1-8,20-21H,(H,22,23)
InChIKeyJGOHVXVAWLSFIK-UHFFFAOYSA-N
XLogP4.39
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
The IUPAC name of 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one (CID 10064156) is 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one.
What is the SMILES notation for 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
The canonical SMILES for 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one is O=c1[nH]c2c(o1)c1c3ccccc3[nH]c1c1[nH]c3ccccc3c12.
What is the InChIKey of 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
The InChIKey is JGOHVXVAWLSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O2/c23-19-22-17-13-9-5-1-3-7-11(9)20-15(13)16-14(18(17)24-19)10-6-2-4-8-12(10)21-16/h1-8,20-21H,(H,22,23).
What are the key properties of 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one?
12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one has a molecular weight of 313.32 g/mol, XLogP of 4.39, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-3,14,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one is sourced from PubChem (CID 10064156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).