(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C25H19BrCl2N4O5 — CID 6639567

IUPAC(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1N(CBr)C(=O)[C@@]2(Cl)[C@@H](c3cccc(O)c3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl
InChIInChI=1S/C25H19BrCl2N4O5/c26-13-29-20(34)24(27)12-18-17(19(25(24,28)21(29)35)14-5-4-8-16(33)11-14)9-10-30-22(36)31(23(37)32(18)30)15-6-2-1-3-7-15/h1-9,11,18-19,33H,10,12-13H2/t18-,19+,24-,25+/m1/s1
InChIKeyMEAFQNPWVOHCRW-VCWUMBODSA-N
MW606.26 g/mol
LogP2.85
Rot. Bonds3

About (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639567) has the molecular formula C25H19BrCl2N4O5 and a molecular weight of 606.26 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639567
Molecular FormulaC25H19BrCl2N4O5
Molecular Weight606.26 g/mol
Exact Mass603.99
IUPAC Name(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1N(CBr)C(=O)[C@@]2(Cl)[C@@H](c3cccc(O)c3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl
InChIInChI=1S/C25H19BrCl2N4O5/c26-13-29-20(34)24(27)12-18-17(19(25(24,28)21(29)35)14-5-4-8-16(33)11-14)9-10-30-22(36)31(23(37)32(18)30)15-6-2-1-3-7-15/h1-9,11,18-19,33H,10,12-13H2/t18-,19+,24-,25+/m1/s1
InChIKeyMEAFQNPWVOHCRW-VCWUMBODSA-N
XLogP2.85
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3442065
13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4201153
13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4116330
(2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641490
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639633
(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639660
(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639648
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-13-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639450
2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150630
(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2,6-dimethoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639684
3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 4173453
(1R,10R,11S,15R)-11,15-dichloro-10-(3-fluoro-2-hydroxyphenyl)-13-(4-fluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639405

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639567) is (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=C1N(CBr)C(=O)[C@@]2(Cl)[C@@H](c3cccc(O)c3)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl.
What is the InChIKey of (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is MEAFQNPWVOHCRW-VCWUMBODSA-N. The full InChI is InChI=1S/C25H19BrCl2N4O5/c26-13-29-20(34)24(27)12-18-17(19(25(24,28)21(29)35)14-5-4-8-16(33)11-14)9-10-30-22(36)31(23(37)32(18)30)15-6-2-1-3-7-15/h1-9,11,18-19,33H,10,12-13H2/t18-,19+,24-,25+/m1/s1.
What are the key properties of (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 606.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).