15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile

C23H9NO3 — CID 58729225

IUPAC15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile
SMILESN#Cc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)OC4=O
InChIInChI=1S/C23H9NO3/c24-10-11-4-5-14-16-7-9-18-21-17(22(25)27-23(18)26)8-6-15(20(16)21)13-3-1-2-12(11)19(13)14/h1-9H
InChIKeyBLZFUAOYTUTRJW-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.92
Rot. Bonds

About 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile

15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile (PubChem CID 58729225) has the molecular formula C23H9NO3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile.

Molecular Properties

Compound Name15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile
PubChem CID58729225
Molecular FormulaC23H9NO3
Molecular Weight347.33 g/mol
Exact Mass347.06
IUPAC Name15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile
SMILESN#Cc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)OC4=O
InChIInChI=1S/C23H9NO3/c24-10-11-4-5-14-16-7-9-18-21-17(22(25)27-23(18)26)8-6-15(20(16)21)13-3-1-2-12(11)19(13)14/h1-9H
InChIKeyBLZFUAOYTUTRJW-UHFFFAOYSA-N
XLogP4.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile?
The IUPAC name of 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile (CID 58729225) is 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile.
What is the SMILES notation for 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile?
The canonical SMILES for 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile is N#Cc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)OC4=O.
What is the InChIKey of 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile?
The InChIKey is BLZFUAOYTUTRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9NO3/c24-10-11-4-5-14-16-7-9-18-21-17(22(25)27-23(18)26)8-6-15(20(16)21)13-3-1-2-12(11)19(13)14/h1-9H.
What are the key properties of 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile?
15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile has a molecular weight of 347.33 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile is sourced from PubChem (CID 58729225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).