14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one

C23H18N4O — CID 101398473

IUPAC14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one
SMILESCCCCn1c(=O)c2cc3c4ccccc4nc3c3c4ccccc4nc1n23
InChIInChI=1S/C23H18N4O/c1-2-3-12-26-22(28)19-13-16-14-8-4-6-10-17(14)24-20(16)21-15-9-5-7-11-18(15)25-23(26)27(19)21/h4-11,13H,2-3,12H2,1H3
InChIKeyHHEJWKYFGSWIPK-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.74
Rot. Bonds3

About 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one

14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one (PubChem CID 101398473) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one.

Molecular Properties

Compound Name14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one
PubChem CID101398473
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one
SMILESCCCCn1c(=O)c2cc3c4ccccc4nc3c3c4ccccc4nc1n23
InChIInChI=1S/C23H18N4O/c1-2-3-12-26-22(28)19-13-16-14-8-4-6-10-17(14)24-20(16)21-15-9-5-7-11-18(15)25-23(26)27(19)21/h4-11,13H,2-3,12H2,1H3
InChIKeyHHEJWKYFGSWIPK-UHFFFAOYSA-N
XLogP4.74
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one with MolForge

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Related Compounds

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3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one?
The IUPAC name of 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one (CID 101398473) is 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one.
What is the SMILES notation for 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one?
The canonical SMILES for 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one is CCCCn1c(=O)c2cc3c4ccccc4nc3c3c4ccccc4nc1n23.
What is the InChIKey of 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one?
The InChIKey is HHEJWKYFGSWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-2-3-12-26-22(28)19-13-16-14-8-4-6-10-17(14)24-20(16)21-15-9-5-7-11-18(15)25-23(26)27(19)21/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one?
14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one has a molecular weight of 366.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butyl-3,14,16,23-tetrazahexacyclo[10.10.1.02,10.04,9.015,23.017,22]tricosa-1,3,5,7,9,11,15,17,19,21-decaen-13-one is sourced from PubChem (CID 101398473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).