5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene

C23H17NO — CID 145276960

IUPAC5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
SMILESC=C/C=C\c1c(C)oc2ccc3cc4[nH]c5ccccc5c4cc3c12
InChIInChI=1S/C23H17NO/c1-3-4-7-16-14(2)25-22-11-10-15-12-21-19(13-18(15)23(16)22)17-8-5-6-9-20(17)24-21/h3-13,24H,1H2,2H3/b7-4-
InChIKeyZEVCMXPLYOFPJN-DAXSKMNVSA-N
MW323.40 g/mol
LogP6.73
Rot. Bonds2

About 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene

5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene (PubChem CID 145276960) has the molecular formula C23H17NO and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
PubChem CID145276960
Molecular FormulaC23H17NO
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
SMILESC=C/C=C\c1c(C)oc2ccc3cc4[nH]c5ccccc5c4cc3c12
InChIInChI=1S/C23H17NO/c1-3-4-7-16-14(2)25-22-11-10-15-12-21-19(13-18(15)23(16)22)17-8-5-6-9-20(17)24-21/h3-13,24H,1H2,2H3/b7-4-
InChIKeyZEVCMXPLYOFPJN-DAXSKMNVSA-N
XLogP6.73
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene (CID 145276960) is 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene is C=C/C=C\c1c(C)oc2ccc3cc4[nH]c5ccccc5c4cc3c12.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene?
The InChIKey is ZEVCMXPLYOFPJN-DAXSKMNVSA-N. The full InChI is InChI=1S/C23H17NO/c1-3-4-7-16-14(2)25-22-11-10-15-12-21-19(13-18(15)23(16)22)17-8-5-6-9-20(17)24-21/h3-13,24H,1H2,2H3/b7-4-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene?
5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene has a molecular weight of 323.40 g/mol, XLogP of 6.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-7-oxa-14-azapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene is sourced from PubChem (CID 145276960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).