1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one

C31H21NO — CID 174843676

IUPAC1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one
SMILESC1=CC=CNC=C1.O=C1C=CC=c2ccc3c(ccc4c5c(ccc43)=c3ccccc3=C5)c21
InChIInChI=1S/C25H14O.C6H7N/c26-24-7-3-5-15-8-9-20-19-11-10-18-17-6-2-1-4-16(17)14-23(18)21(19)12-13-22(20)25(15)24;1-2-4-6-7-5-3-1/h1-14H;1-7H
InChIKeyNXQMNRJHVAHJMO-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.13
Rot. Bonds

About 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one

1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one (PubChem CID 174843676) has the molecular formula C31H21NO and a molecular weight of 423.52 g/mol. Its IUPAC name is 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one.

Molecular Properties

Compound Name1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one
PubChem CID174843676
Molecular FormulaC31H21NO
Molecular Weight423.52 g/mol
Exact Mass423.16
IUPAC Name1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one
SMILESC1=CC=CNC=C1.O=C1C=CC=c2ccc3c(ccc4c5c(ccc43)=c3ccccc3=C5)c21
InChIInChI=1S/C25H14O.C6H7N/c26-24-7-3-5-15-8-9-20-19-11-10-18-17-6-2-1-4-16(17)14-23(18)21(19)12-13-22(20)25(15)24;1-2-4-6-7-5-3-1/h1-14H;1-7H
InChIKeyNXQMNRJHVAHJMO-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one?
The IUPAC name of 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one (CID 174843676) is 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one.
What is the SMILES notation for 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one?
The canonical SMILES for 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one is C1=CC=CNC=C1.O=C1C=CC=c2ccc3c(ccc4c5c(ccc43)=c3ccccc3=C5)c21.
What is the InChIKey of 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one?
The InChIKey is NXQMNRJHVAHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14O.C6H7N/c26-24-7-3-5-15-8-9-20-19-11-10-18-17-6-2-1-4-16(17)14-23(18)21(19)12-13-22(20)25(15)24;1-2-4-6-7-5-3-1/h1-14H;1-7H.
What are the key properties of 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one?
1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one has a molecular weight of 423.52 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;hexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1,3,5,7,10,12,14,16,18,20,22,24-dodecaen-9-one is sourced from PubChem (CID 174843676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).