N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C31H32BrN3O7 — CID 99669884

IUPACN-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Br)cc1/C=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C31H32BrN3O7/c1-39-25-9-8-22(32)11-19(25)12-23(33-30(37)20-13-26(40-2)29(42-4)27(14-20)41-3)31(38)34-15-18-10-21(17-34)24-6-5-7-28(36)35(24)16-18/h5-9,11-14,18,21H,10,15-17H2,1-4H3,(H,33,37)/b23-12-/t18-,21-/m1/s1
InChIKeyRCGYVBHBUSJGJD-TWAOSMCASA-N
MW638.52 g/mol
LogP4.06
Rot. Bonds8

About N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 99669884) has the molecular formula C31H32BrN3O7 and a molecular weight of 638.52 g/mol. Its IUPAC name is N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID99669884
Molecular FormulaC31H32BrN3O7
Molecular Weight638.52 g/mol
Exact Mass637.14
IUPAC NameN-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Br)cc1/C=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C31H32BrN3O7/c1-39-25-9-8-22(32)11-19(25)12-23(33-30(37)20-13-26(40-2)29(42-4)27(14-20)41-3)31(38)34-15-18-10-21(17-34)24-6-5-7-28(36)35(24)16-18/h5-9,11-14,18,21H,10,15-17H2,1-4H3,(H,33,37)/b23-12-/t18-,21-/m1/s1
InChIKeyRCGYVBHBUSJGJD-TWAOSMCASA-N
XLogP4.06
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 99669884) is N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide is COc1ccc(Br)cc1/C=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is RCGYVBHBUSJGJD-TWAOSMCASA-N. The full InChI is InChI=1S/C31H32BrN3O7/c1-39-25-9-8-22(32)11-19(25)12-23(33-30(37)20-13-26(40-2)29(42-4)27(14-20)41-3)31(38)34-15-18-10-21(17-34)24-6-5-7-28(36)35(24)16-18/h5-9,11-14,18,21H,10,15-17H2,1-4H3,(H,33,37)/b23-12-/t18-,21-/m1/s1.
What are the key properties of N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 638.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-bromo-2-methoxyphenyl)-3-oxo-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 99669884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).