(13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione

About (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione

(13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione (PubChem CID 11846296) has the molecular formula C24H29Br2N3O4 and a molecular weight of 583.32 g/mol. Its IUPAC name is (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione.

Molecular Properties

Compound Name	(13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione
PubChem CID	11846296
Molecular Formula	C24H29Br2N3O4
Molecular Weight	583.32 g/mol
Exact Mass	581.05
IUPAC Name	(13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione
SMILES	NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCC(=O)N1
InChI	InChI=1S/C24H29Br2N3O4/c25-18-11-15-4-6-20(18)33-21-13-16(12-19(26)24(21)32)8-10-28-23(31)14-17(3-1-2-9-27)29-22(30)7-5-15/h4,6,11-13,17,32H,1-3,5,7-10,14,27H2,(H,28,31)(H,29,30)/t17-/m0/s1
InChIKey	RSHDMRZOTMMUQH-KRWDZBQOSA-N
XLogP	4.32
TPSA	113.68 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.32
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione?

The IUPAC name of (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione (CID 11846296) is (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione.

What is the SMILES notation for (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione?

The canonical SMILES for (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione is NCCCC[C@H]1CC(=O)NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCC(=O)N1.

What is the InChIKey of (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione?

The InChIKey is RSHDMRZOTMMUQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29Br2N3O4/c25-18-11-15-4-6-20(18)33-21-13-16(12-19(26)24(21)32)8-10-28-23(31)14-17(3-1-2-9-27)29-22(30)7-5-15/h4,6,11-13,17,32H,1-3,5,7-10,14,27H2,(H,28,31)(H,29,30)/t17-/m0/s1.

What are the key properties of (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione?

(13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione has a molecular weight of 583.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-13-(4-aminobutyl)-5,20-dibromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione is sourced from PubChem (CID 11846296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).