(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C38H41BrFN3O6 — CID 90869176

IUPAC(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3CCO)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C38H41BrFN3O6/c1-24(45)41-22-31-20-32(27-10-8-25(9-11-27)5-4-18-49-35-19-29(40)12-15-33(35)39)36(34(23-41)43(31)38(47)48)37(46)42(30-13-14-30)21-28-7-3-2-6-26(28)16-17-44/h2-3,6-12,15,19,30-31,34,44H,4-5,13-14,16-18,20-23H2,1H3,(H,47,48)/t31-,34-/m1/s1
InChIKeyWQXVELFRSNNZJD-QIKUIUABSA-N
MW734.66 g/mol
LogP6.06
Rot. Bonds12

About (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90869176) has the molecular formula C38H41BrFN3O6 and a molecular weight of 734.66 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90869176
Molecular FormulaC38H41BrFN3O6
Molecular Weight734.66 g/mol
Exact Mass733.22
IUPAC Name(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3CCO)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C38H41BrFN3O6/c1-24(45)41-22-31-20-32(27-10-8-25(9-11-27)5-4-18-49-35-19-29(40)12-15-33(35)39)36(34(23-41)43(31)38(47)48)37(46)42(30-13-14-30)21-28-7-3-2-6-26(28)16-17-44/h2-3,6-12,15,19,30-31,34,44H,4-5,13-14,16-18,20-23H2,1H3,(H,47,48)/t31-,34-/m1/s1
InChIKeyWQXVELFRSNNZJD-QIKUIUABSA-N
XLogP6.06
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90869176) is (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3CCO)C3CC3)[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is WQXVELFRSNNZJD-QIKUIUABSA-N. The full InChI is InChI=1S/C38H41BrFN3O6/c1-24(45)41-22-31-20-32(27-10-8-25(9-11-27)5-4-18-49-35-19-29(40)12-15-33(35)39)36(34(23-41)43(31)38(47)48)37(46)42(30-13-14-30)21-28-7-3-2-6-26(28)16-17-44/h2-3,6-12,15,19,30-31,34,44H,4-5,13-14,16-18,20-23H2,1H3,(H,47,48)/t31-,34-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 734.66 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90869176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).