8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

C27H17NO2 — CID 86089963

IUPAC8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESCn1c(=O)c2cccc3ccc4c5ccccc5c(C(=O)c5ccccc5)c1c4c32
InChIInChI=1S/C27H17NO2/c1-28-25-23-20(15-14-16-10-7-13-21(22(16)23)27(28)30)18-11-5-6-12-19(18)24(25)26(29)17-8-3-2-4-9-17/h2-15H,1H3
InChIKeyWRDLAXYJTMVSAL-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.67
Rot. Bonds2

About 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one

8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (PubChem CID 86089963) has the molecular formula C27H17NO2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
PubChem CID86089963
Molecular FormulaC27H17NO2
Molecular Weight387.44 g/mol
Exact Mass387.13
IUPAC Name8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
SMILESCn1c(=O)c2cccc3ccc4c5ccccc5c(C(=O)c5ccccc5)c1c4c32
InChIInChI=1S/C27H17NO2/c1-28-25-23-20(15-14-16-10-7-13-21(22(16)23)27(28)30)18-11-5-6-12-19(18)24(25)26(29)17-8-3-2-4-9-17/h2-15H,1H3
InChIKeyWRDLAXYJTMVSAL-UHFFFAOYSA-N
XLogP5.67
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one with MolForge

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Related Compounds

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CID 101005282
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12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one (CID 86089963) is 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is Cn1c(=O)c2cccc3ccc4c5ccccc5c(C(=O)c5ccccc5)c1c4c32.
What is the InChIKey of 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
The InChIKey is WRDLAXYJTMVSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO2/c1-28-25-23-20(15-14-16-10-7-13-21(22(16)23)27(28)30)18-11-5-6-12-19(18)24(25)26(29)17-8-3-2-4-9-17/h2-15H,1H3.
What are the key properties of 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one?
8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one has a molecular weight of 387.44 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 86089963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).