17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one

C27H15NO — CID 137401452

About 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one

17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one (PubChem CID 137401452) has the molecular formula C27H15NO and a molecular weight of 369.42 g/mol. Its IUPAC name is 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one.

Molecular Properties

• Compound Name: 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one
• PubChem CID: 137401452
• Molecular Formula: C27H15NO
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.12
• IUPAC Name: 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one
• SMILES: O=c1c2ccccc2c2cc3ccccc3c3c4cc5ccccc5cc4n1c23
• InChI: InChI=1S/C27H15NO/c29-27-21-12-6-5-11-20(21)22-14-18-9-3-4-10-19(18)25-23-13-16-7-1-2-8-17(16)15-24(23)28(27)26(22)25/h1-15H
• InChIKey: SRXOLWVSTRBUJG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 21.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one?

The IUPAC name of 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one (CID 137401452) is 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one.

What is the SMILES notation for 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one?

The canonical SMILES for 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one is O=c1c2ccccc2c2cc3ccccc3c3c4cc5ccccc5cc4n1c23.

What is the InChIKey of 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one?

The InChIKey is SRXOLWVSTRBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO/c29-27-21-12-6-5-11-20(21)22-14-18-9-3-4-10-19(18)25-23-13-16-7-1-2-8-17(16)15-24(23)28(27)26(22)25/h1-15H.

What are the key properties of 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one?

17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one has a molecular weight of 369.42 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one is sourced from PubChem (CID 137401452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).