2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide

C28H29BrN2O2 — CID 10006348

IUPAC2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C28H29BrN2O2/c1-16(2)19-11-8-12-20(17(3)4)26(19)30-27(32)25-21-9-6-7-10-22(21)28(33)31(5)24-14-13-18(29)15-23(24)25/h6-17,25H,1-5H3,(H,30,32)
InChIKeyIMLMOGQQRXANHI-UHFFFAOYSA-N
MW505.46 g/mol
LogP7.06
Rot. Bonds4

About 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide

2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide (PubChem CID 10006348) has the molecular formula C28H29BrN2O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide
PubChem CID10006348
Molecular FormulaC28H29BrN2O2
Molecular Weight505.46 g/mol
Exact Mass504.14
IUPAC Name2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C28H29BrN2O2/c1-16(2)19-11-8-12-20(17(3)4)26(19)30-27(32)25-21-9-6-7-10-22(21)28(33)31(5)24-14-13-18(29)15-23(24)25/h6-17,25H,1-5H3,(H,30,32)
InChIKeyIMLMOGQQRXANHI-UHFFFAOYSA-N
XLogP7.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide?
The IUPAC name of 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide (CID 10006348) is 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide.
What is the SMILES notation for 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide?
The canonical SMILES for 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide?
The InChIKey is IMLMOGQQRXANHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O2/c1-16(2)19-11-8-12-20(17(3)4)26(19)30-27(32)25-21-9-6-7-10-22(21)28(33)31(5)24-14-13-18(29)15-23(24)25/h6-17,25H,1-5H3,(H,30,32).
What are the key properties of 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide?
2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2,6-di(propan-2-yl)phenyl]-5-methyl-6-oxo-11H-benzo[c][1]benzazepine-11-carboxamide is sourced from PubChem (CID 10006348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).