(16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one

C21H16N2O — CID 10591205

IUPAC(16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one
SMILESO=C1CC2C3c4cc5ccc6cccnc6c5nc4C4C1[C@@H]2C[C@@H]34
InChIInChI=1S/C21H16N2O/c24-15-8-12-11-7-13-16(12)14-6-10-4-3-9-2-1-5-22-19(9)20(10)23-21(14)18(13)17(11)15/h1-6,11-13,16-18H,7-8H2/t11-,12?,13+,16?,17?,18?/m1/s1
InChIKeyCRQNOKNZFRSJEN-NHEHHNMDSA-N
MW312.37 g/mol
LogP3.82
Rot. Bonds

About (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one

(16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one (PubChem CID 10591205) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one.

Molecular Properties

Compound Name(16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one
PubChem CID10591205
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one
SMILESO=C1CC2C3c4cc5ccc6cccnc6c5nc4C4C1[C@@H]2C[C@@H]34
InChIInChI=1S/C21H16N2O/c24-15-8-12-11-7-13-16(12)14-6-10-4-3-9-2-1-5-22-19(9)20(10)23-21(14)18(13)17(11)15/h1-6,11-13,16-18H,7-8H2/t11-,12?,13+,16?,17?,18?/m1/s1
InChIKeyCRQNOKNZFRSJEN-NHEHHNMDSA-N
XLogP3.82
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one with MolForge

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Related Compounds

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CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene
CID 11002044
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CID 59270684
(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
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Frequently Asked Questions

What is the IUPAC name of (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one?
The IUPAC name of (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one (CID 10591205) is (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one.
What is the SMILES notation for (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one?
The canonical SMILES for (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one is O=C1CC2C3c4cc5ccc6cccnc6c5nc4C4C1[C@@H]2C[C@@H]34.
What is the InChIKey of (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one?
The InChIKey is CRQNOKNZFRSJEN-NHEHHNMDSA-N. The full InChI is InChI=1S/C21H16N2O/c24-15-8-12-11-7-13-16(12)14-6-10-4-3-9-2-1-5-22-19(9)20(10)23-21(14)18(13)17(11)15/h1-6,11-13,16-18H,7-8H2/t11-,12?,13+,16?,17?,18?/m1/s1.
What are the key properties of (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one?
(16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one has a molecular weight of 312.37 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,18R)-2,5-diazaheptacyclo[12.9.0.03,12.04,9.015,19.016,23.018,22]tricosa-1(14),2,4(9),5,7,10,12-heptaen-21-one is sourced from PubChem (CID 10591205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).