(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C37H39BrFN3O7 — CID 91459960

IUPAC(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCc1cccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)C[C@@H]3CN(C(=O)O)C[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C37H39BrFN3O7/c1-23-4-2-6-29(18-23)48-17-15-41(27-12-13-27)35(43)34-30(20-28-21-40(36(44)45)22-32(34)42(28)37(46)47)25-9-7-24(8-10-25)5-3-16-49-33-19-26(39)11-14-31(33)38/h2,4,6-11,14,18-19,27-28,32H,3,5,12-13,15-17,20-22H2,1H3,(H,44,45)(H,46,47)/t28-,32-/m1/s1
InChIKeyKGDZNADNNOXTGH-AKGWNBJDSA-N
MW736.64 g/mol
LogP6.85
Rot. Bonds12

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

(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 91459960) has the molecular formula C37H39BrFN3O7 and a molecular weight of 736.64 g/mol. Its IUPAC name is (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID91459960
Molecular FormulaC37H39BrFN3O7
Molecular Weight736.64 g/mol
Exact Mass735.20
IUPAC Name(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCc1cccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)C[C@@H]3CN(C(=O)O)C[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C37H39BrFN3O7/c1-23-4-2-6-29(18-23)48-17-15-41(27-12-13-27)35(43)34-30(20-28-21-40(36(44)45)22-32(34)42(28)37(46)47)25-9-7-24(8-10-25)5-3-16-49-33-19-26(39)11-14-31(33)38/h2,4,6-11,14,18-19,27-28,32H,3,5,12-13,15-17,20-22H2,1H3,(H,44,45)(H,46,47)/t28-,32-/m1/s1
InChIKeyKGDZNADNNOXTGH-AKGWNBJDSA-N
XLogP6.85
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.64
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 91459960) is (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is Cc1cccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)C[C@@H]3CN(C(=O)O)C[C@H]2N3C(=O)O)C2CC2)c1.
What is the InChIKey of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is KGDZNADNNOXTGH-AKGWNBJDSA-N. The full InChI is InChI=1S/C37H39BrFN3O7/c1-23-4-2-6-29(18-23)48-17-15-41(27-12-13-27)35(43)34-30(20-28-21-40(36(44)45)22-32(34)42(28)37(46)47)25-9-7-24(8-10-25)5-3-16-49-33-19-26(39)11-14-31(33)38/h2,4,6-11,14,18-19,27-28,32H,3,5,12-13,15-17,20-22H2,1H3,(H,44,45)(H,46,47)/t28-,32-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 736.64 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 91459960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).