3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one

C20H12N2O2 — CID 10935867

IUPAC3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
SMILESO=C1NCc2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
InChIInChI=1S/C20H12N2O2/c23-20-17-12(9-21-20)15-11-6-2-4-8-14(11)24-19(15)18-16(17)10-5-1-3-7-13(10)22-18/h1-8,22H,9H2,(H,21,23)
InChIKeyDOZKSGRZZQMRCD-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.46
Rot. Bonds

About 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one

3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one (PubChem CID 10935867) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one.

Molecular Properties

Compound Name3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
PubChem CID10935867
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
SMILESO=C1NCc2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
InChIInChI=1S/C20H12N2O2/c23-20-17-12(9-21-20)15-11-6-2-4-8-14(11)24-19(15)18-16(17)10-5-1-3-7-13(10)22-18/h1-8,22H,9H2,(H,21,23)
InChIKeyDOZKSGRZZQMRCD-UHFFFAOYSA-N
XLogP4.46
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one?
The IUPAC name of 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one (CID 10935867) is 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one.
What is the SMILES notation for 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one?
The canonical SMILES for 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one is O=C1NCc2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21.
What is the InChIKey of 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one?
The InChIKey is DOZKSGRZZQMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c23-20-17-12(9-21-20)15-11-6-2-4-8-14(11)24-19(15)18-16(17)10-5-1-3-7-13(10)22-18/h1-8,22H,9H2,(H,21,23).
What are the key properties of 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one?
3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one has a molecular weight of 312.33 g/mol, XLogP of 4.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one is sourced from PubChem (CID 10935867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).