14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

C22H17NO3 — CID 71654035

IUPAC14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESCCCCN1C(=O)c2cccc3c2c(cc2c4ccccc4oc32)C1=O
InChIInChI=1S/C22H17NO3/c1-2-3-11-23-21(24)15-9-6-8-14-19(15)17(22(23)25)12-16-13-7-4-5-10-18(13)26-20(14)16/h4-10,12H,2-3,11H2,1H3
InChIKeyNTEUSJLTOVIOEI-UHFFFAOYSA-N
MW343.38 g/mol
LogP5.14
Rot. Bonds3

About 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (PubChem CID 71654035) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.

Molecular Properties

Compound Name14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
PubChem CID71654035
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESCCCCN1C(=O)c2cccc3c2c(cc2c4ccccc4oc32)C1=O
InChIInChI=1S/C22H17NO3/c1-2-3-11-23-21(24)15-9-6-8-14-19(15)17(22(23)25)12-16-13-7-4-5-10-18(13)26-20(14)16/h4-10,12H,2-3,11H2,1H3
InChIKeyNTEUSJLTOVIOEI-UHFFFAOYSA-N
XLogP5.14
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione with MolForge

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Related Compounds

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5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 122366315
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CID 132602307
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CID 102465542
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
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6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
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2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
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CID 70689394

Frequently Asked Questions

What is the IUPAC name of 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The IUPAC name of 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (CID 71654035) is 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.
What is the SMILES notation for 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The canonical SMILES for 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is CCCCN1C(=O)c2cccc3c2c(cc2c4ccccc4oc32)C1=O.
What is the InChIKey of 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The InChIKey is NTEUSJLTOVIOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-2-3-11-23-21(24)15-9-6-8-14-19(15)17(22(23)25)12-16-13-7-4-5-10-18(13)26-20(14)16/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione has a molecular weight of 343.38 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butyl-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is sourced from PubChem (CID 71654035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).