14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

C40H38BrN9O5 — CID 159173158

About 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (PubChem CID 159173158) has the molecular formula C40H38BrN9O5 and a molecular weight of 804.71 g/mol. Its IUPAC name is 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.

Molecular Properties

• Compound Name: 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
• PubChem CID: 159173158
• Molecular Formula: C40H38BrN9O5
• Molecular Weight: 804.71 g/mol
• Exact Mass: 803.22
• IUPAC Name: 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
• SMILES: O=C1Nc2cccc(n2)-c2nccn2CCCOc2ccc(Br)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOc2ccc(N3CCOCC3)cc21
• InChI: InChI=1S/C22H23N5O3.C18H15BrN4O2/c28-22-17-15-16(26-10-13-29-14-11-26)5-6-19(17)30-12-2-8-27-9-7-23-21(27)18-3-1-4-20(24-18)25-22;19-12-5-6-15-13(11-12)18(24)22-16-4-1-3-14(21-16)17-20-7-9-23(17)8-2-10-25-15/h1,3-7,9,15H,2,8,10-14H2,(H,24,25,28);1,3-7,9,11H,2,8,10H2,(H,21,22,24)
• InChIKey: KLYDYQLCQFCCNX-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 150.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

The IUPAC name of 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (CID 159173158) is 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.

What is the SMILES notation for 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

The canonical SMILES for 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is O=C1Nc2cccc(n2)-c2nccn2CCCOc2ccc(Br)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOc2ccc(N3CCOCC3)cc21.

What is the InChIKey of 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

The InChIKey is KLYDYQLCQFCCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3.C18H15BrN4O2/c28-22-17-15-16(26-10-13-29-14-11-26)5-6-19(17)30-12-2-8-27-9-7-23-21(27)18-3-1-4-20(24-18)25-22;19-12-5-6-15-13(11-12)18(24)22-16-4-1-3-14(21-16)17-20-7-9-23(17)8-2-10-25-15/h1,3-7,9,15H,2,8,10-14H2,(H,24,25,28);1,3-7,9,11H,2,8,10H2,(H,21,22,24).

What are the key properties of 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one has a molecular weight of 804.71 g/mol, XLogP of 6.56, 1 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-bromo-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-morpholin-4-yl-10-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is sourced from PubChem (CID 159173158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).