(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one

C28H22Br4N4O3 — CID 11578637

IUPAC(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one
SMILESCC1(C)C(=O)/C(=C2\Nc3cc(Br)c(Br)c(Br)c3C23CC(=O)N3)C=Cc2c1nc(Br)n2COCc1ccccc1
InChIInChI=1S/C28H22Br4N4O3/c1-27(2)24-18(36(26(32)34-24)13-39-12-14-6-4-3-5-7-14)9-8-15(25(27)38)23-28(11-19(37)35-28)20-17(33-23)10-16(29)21(30)22(20)31/h3-10,33H,11-13H2,1-2H3,(H,35,37)/b23-15-
InChIKeyACPUVJJBDNJIMT-HAHDFKILSA-N
MW782.12 g/mol
LogP7.08
Rot. Bonds4

About (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one

(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one (PubChem CID 11578637) has the molecular formula C28H22Br4N4O3 and a molecular weight of 782.12 g/mol. Its IUPAC name is (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one.

Molecular Properties

Compound Name(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one
PubChem CID11578637
Molecular FormulaC28H22Br4N4O3
Molecular Weight782.12 g/mol
Exact Mass777.84
IUPAC Name(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one
SMILESCC1(C)C(=O)/C(=C2\Nc3cc(Br)c(Br)c(Br)c3C23CC(=O)N3)C=Cc2c1nc(Br)n2COCc1ccccc1
InChIInChI=1S/C28H22Br4N4O3/c1-27(2)24-18(36(26(32)34-24)13-39-12-14-6-4-3-5-7-14)9-8-15(25(27)38)23-28(11-19(37)35-28)20-17(33-23)10-16(29)21(30)22(20)31/h3-10,33H,11-13H2,1-2H3,(H,35,37)/b23-15-
InChIKeyACPUVJJBDNJIMT-HAHDFKILSA-N
XLogP7.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.12
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one?
The IUPAC name of (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one (CID 11578637) is (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one.
What is the SMILES notation for (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one?
The canonical SMILES for (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one is CC1(C)C(=O)/C(=C2\Nc3cc(Br)c(Br)c(Br)c3C23CC(=O)N3)C=Cc2c1nc(Br)n2COCc1ccccc1.
What is the InChIKey of (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one?
The InChIKey is ACPUVJJBDNJIMT-HAHDFKILSA-N. The full InChI is InChI=1S/C28H22Br4N4O3/c1-27(2)24-18(36(26(32)34-24)13-39-12-14-6-4-3-5-7-14)9-8-15(25(27)38)23-28(11-19(37)35-28)20-17(33-23)10-16(29)21(30)22(20)31/h3-10,33H,11-13H2,1-2H3,(H,35,37)/b23-15-.
What are the key properties of (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one?
(2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one has a molecular weight of 782.12 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,5,6-tribromo-2-[2-bromo-4,4-dimethyl-5-oxo-1-(phenylmethoxymethyl)cyclohepta[d]imidazol-6-ylidene]spiro[1H-indole-3,4'-azetidine]-2'-one is sourced from PubChem (CID 11578637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).