5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C31H20BrNO4 — CID 58527715

IUPAC5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCOc1cc(C)cc(N2C(=O)c3ccc4c5cccc6c(Br)ccc(c7c(OC)cc(c3c47)C2=O)c65)c1
InChIInChI=1S/C31H20BrNO4/c1-15-11-16(13-17(12-15)36-2)33-30(34)22-8-7-19-18-5-4-6-20-24(32)10-9-21(26(18)20)28-25(37-3)14-23(31(33)35)27(22)29(19)28/h4-14H,1-3H3
InChIKeyWKYGFIQVVIZSMB-UHFFFAOYSA-N
MW550.41 g/mol
LogP7.63
Rot. Bonds3

About 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 58527715) has the molecular formula C31H20BrNO4 and a molecular weight of 550.41 g/mol. Its IUPAC name is 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID58527715
Molecular FormulaC31H20BrNO4
Molecular Weight550.41 g/mol
Exact Mass549.06
IUPAC Name5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCOc1cc(C)cc(N2C(=O)c3ccc4c5cccc6c(Br)ccc(c7c(OC)cc(c3c47)C2=O)c65)c1
InChIInChI=1S/C31H20BrNO4/c1-15-11-16(13-17(12-15)36-2)33-30(34)22-8-7-19-18-5-4-6-20-24(32)10-9-21(26(18)20)28-25(37-3)14-23(31(33)35)27(22)29(19)28/h4-14H,1-3H3
InChIKeyWKYGFIQVVIZSMB-UHFFFAOYSA-N
XLogP7.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Related Compounds

6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
7,22-bis(3,5-dimethoxyphenyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 89252639
6,13-bis(3,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 163609243
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 87694785
5-bromo-16-pentan-3-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 122385908
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 151010533
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
6-(4-methoxy-3-methylphenyl)-13-(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59266889
7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59538412
11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 123781168
6-methoxy-2-(4-methoxy-2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102445374

Frequently Asked Questions

What is the IUPAC name of 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 58527715) is 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is COc1cc(C)cc(N2C(=O)c3ccc4c5cccc6c(Br)ccc(c7c(OC)cc(c3c47)C2=O)c65)c1.
What is the InChIKey of 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is WKYGFIQVVIZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrNO4/c1-15-11-16(13-17(12-15)36-2)33-30(34)22-8-7-19-18-5-4-6-20-24(32)10-9-21(26(18)20)28-25(37-3)14-23(31(33)35)27(22)29(19)28/h4-14H,1-3H3.
What are the key properties of 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 550.41 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 58527715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).