(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione

C21H29N3O5 — CID 140665204

IUPAC(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
SMILESO=C1/C=C\C(=O)OC2CCCn3nc(OCCCCN4CCCCCC4)c(c32)O1
InChIInChI=1S/C21H29N3O5/c25-17-9-10-18(26)29-20-19-16(28-17)8-7-14-24(19)22-21(20)27-15-6-5-13-23-11-3-1-2-4-12-23/h9-10,16H,1-8,11-15H2/b10-9-
InChIKeyDHIHQDCOQIFXAA-KTKRTIGZSA-N
MW403.48 g/mol
LogP2.77
Rot. Bonds6

About (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione

(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione (PubChem CID 140665204) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione.

Molecular Properties

Compound Name(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
PubChem CID140665204
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
SMILESO=C1/C=C\C(=O)OC2CCCn3nc(OCCCCN4CCCCCC4)c(c32)O1
InChIInChI=1S/C21H29N3O5/c25-17-9-10-18(26)29-20-19-16(28-17)8-7-14-24(19)22-21(20)27-15-6-5-13-23-11-3-1-2-4-12-23/h9-10,16H,1-8,11-15H2/b10-9-
InChIKeyDHIHQDCOQIFXAA-KTKRTIGZSA-N
XLogP2.77
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione with MolForge

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Related Compounds

(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
CID 140665218
3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-7,12-dioxa-6λ4-thia-3-azaspiro[5.6]dodec-9-ene-8,11-dione
CID 140665244
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
2-cyclobutyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one;hydrochloride
CID 67691234
4-methyl-6-(4-piperidin-1-ylbutoxy)pyrimidine
CID 142664562
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
CID 71711400
1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
CID 54409496
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
4-(4-fluorophenyl)-5-methyl-6-(4-piperidin-1-ylbutoxy)pyrimidine
CID 21256782
bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone
CID 174585250
2-[4-(azepan-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71712215

Frequently Asked Questions

What is the IUPAC name of (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
The IUPAC name of (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione (CID 140665204) is (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione.
What is the SMILES notation for (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
The canonical SMILES for (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione is O=C1/C=C\C(=O)OC2CCCn3nc(OCCCCN4CCCCCC4)c(c32)O1.
What is the InChIKey of (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
The InChIKey is DHIHQDCOQIFXAA-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H29N3O5/c25-17-9-10-18(26)29-20-19-16(28-17)8-7-14-24(19)22-21(20)27-15-6-5-13-23-11-3-1-2-4-12-23/h9-10,16H,1-8,11-15H2/b10-9-.
What are the key properties of (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione has a molecular weight of 403.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione is sourced from PubChem (CID 140665204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).