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

C35H36BrF2N3O4 — CID 90698408

IUPAC(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESO=C(C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)C[C@@H]2CNC[C@H]1N2C(=O)O)N(CCc1ccc(F)cc1)C1CC1
InChIInChI=1S/C35H36BrF2N3O4/c36-30-14-11-26(38)18-32(30)45-17-1-2-22-3-7-24(8-4-22)29-19-28-20-39-21-31(41(28)35(43)44)33(29)34(42)40(27-12-13-27)16-15-23-5-9-25(37)10-6-23/h3-11,14,18,27-28,31,39H,1-2,12-13,15-17,19-21H2,(H,43,44)/t28-,31-/m1/s1
InChIKeyWQDIAUKGESFMAJ-GRKNLSHJSA-N
MW680.59 g/mol
LogP6.45
Rot. Bonds11

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

(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90698408) has the molecular formula C35H36BrF2N3O4 and a molecular weight of 680.59 g/mol. Its IUPAC name is (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90698408
Molecular FormulaC35H36BrF2N3O4
Molecular Weight680.59 g/mol
Exact Mass679.19
IUPAC Name(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESO=C(C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)C[C@@H]2CNC[C@H]1N2C(=O)O)N(CCc1ccc(F)cc1)C1CC1
InChIInChI=1S/C35H36BrF2N3O4/c36-30-14-11-26(38)18-32(30)45-17-1-2-22-3-7-24(8-4-22)29-19-28-20-39-21-31(41(28)35(43)44)33(29)34(42)40(27-12-13-27)16-15-23-5-9-25(37)10-6-23/h3-11,14,18,27-28,31,39H,1-2,12-13,15-17,19-21H2,(H,43,44)/t28-,31-/m1/s1
InChIKeyWQDIAUKGESFMAJ-GRKNLSHJSA-N
XLogP6.45
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)ethyl]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)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90698408) is (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is O=C(C1=C(c2ccc(CCCOc3cc(F)ccc3Br)cc2)C[C@@H]2CNC[C@H]1N2C(=O)O)N(CCc1ccc(F)cc1)C1CC1.
What is the InChIKey of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is WQDIAUKGESFMAJ-GRKNLSHJSA-N. The full InChI is InChI=1S/C35H36BrF2N3O4/c36-30-14-11-26(38)18-32(30)45-17-1-2-22-3-7-24(8-4-22)29-19-28-20-39-21-31(41(28)35(43)44)33(29)34(42)40(27-12-13-27)16-15-23-5-9-25(37)10-6-23/h3-11,14,18,27-28,31,39H,1-2,12-13,15-17,19-21H2,(H,43,44)/t28-,31-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 680.59 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90698408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).