15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

C23H24N2O3 — CID 72708003

IUPAC15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESCCCCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C23H24N2O3/c1-2-3-8-15-18-20(24)13-9-4-6-11-16(13)25-22(18)28-21-14-10-5-7-12-17(14)27-23(26)19(15)21/h5,7,10,12,15H,2-4,6,8-9,11H2,1H3,(H2,24,25)
InChIKeyXSENQSLYGBWOAD-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.08
Rot. Bonds3

About 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one

15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (PubChem CID 72708003) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.

Molecular Properties

Compound Name15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
PubChem CID72708003
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
SMILESCCCCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C23H24N2O3/c1-2-3-8-15-18-20(24)13-9-4-6-11-16(13)25-22(18)28-21-14-10-5-7-12-17(14)27-23(26)19(15)21/h5,7,10,12,15H,2-4,6,8-9,11H2,1H3,(H2,24,25)
InChIKeyXSENQSLYGBWOAD-UHFFFAOYSA-N
XLogP5.08
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The IUPAC name of 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one (CID 72708003) is 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one.
What is the SMILES notation for 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The canonical SMILES for 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is CCCCC1c2c(nc3c(c2N)CCCC3)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
The InChIKey is XSENQSLYGBWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-2-3-8-15-18-20(24)13-9-4-6-11-16(13)25-22(18)28-21-14-10-5-7-12-17(14)27-23(26)19(15)21/h5,7,10,12,15H,2-4,6,8-9,11H2,1H3,(H2,24,25).
What are the key properties of 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one?
15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one has a molecular weight of 376.46 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-13-butyl-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one is sourced from PubChem (CID 72708003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).