7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

About 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 142670373) has the molecular formula C33H35BrFN3O5 and a molecular weight of 652.56 g/mol. Its IUPAC name is 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name	7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID	142670373
Molecular Formula	C33H35BrFN3O5
Molecular Weight	652.56 g/mol
Exact Mass	651.17
IUPAC Name	7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILES	O=C(NCC[C@H](O)c1ccccc1)C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)CC2CNCC1N2C(=O)O
InChI	InChI=1S/C33H35BrFN3O5/c34-27-13-12-24(35)17-30(27)43-16-4-5-21-8-10-22(11-9-21)26-18-25-19-36-20-28(38(25)33(41)42)31(26)32(40)37-15-14-29(39)23-6-2-1-3-7-23/h1-3,6-13,17,25,28-29,36,39H,4-5,14-16,18-20H2,(H,37,40)(H,41,42)/t25?,28?,29-/m0/s1
InChIKey	NSLZTRDMDCRYSQ-BXOFSMSDSA-N
XLogP	5.32
TPSA	111.13 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 142670373) is 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is O=C(NCC[C@H](O)c1ccccc1)C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)CC2CNCC1N2C(=O)O.

What is the InChIKey of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is NSLZTRDMDCRYSQ-BXOFSMSDSA-N. The full InChI is InChI=1S/C33H35BrFN3O5/c34-27-13-12-24(35)17-30(27)43-16-4-5-21-8-10-22(11-9-21)26-18-25-19-36-20-28(38(25)33(41)42)31(26)32(40)37-15-14-29(39)23-6-2-1-3-7-23/h1-3,6-13,17,25,28-29,36,39H,4-5,14-16,18-20H2,(H,37,40)(H,41,42)/t25?,28?,29-/m0/s1.

What are the key properties of 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 652.56 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[(3S)-3-hydroxy-3-phenylpropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 142670373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).