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

C36H40FN3O4 — CID 91018684

IUPAC(1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1ccc(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)c1C
InChIInChI=1S/C36H40FN3O4/c1-22-8-9-23(2)34(24(22)3)44-17-16-25-10-12-26(13-11-25)30-18-29-19-38-20-32(40(29)36(42)43)33(30)35(41)39(28-14-15-28)21-27-6-4-5-7-31(27)37/h4-13,28-29,32,38H,14-21H2,1-3H3,(H,42,43)/t29-,32-/m1/s1
InChIKeyRSZYWMLGUVNRNW-QLWXXVCSSA-N
MW597.73 g/mol
LogP6.04
Rot. Bonds9

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

(1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 91018684) has the molecular formula C36H40FN3O4 and a molecular weight of 597.73 g/mol. Its IUPAC name is (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID91018684
Molecular FormulaC36H40FN3O4
Molecular Weight597.73 g/mol
Exact Mass597.30
IUPAC Name(1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1ccc(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)c1C
InChIInChI=1S/C36H40FN3O4/c1-22-8-9-23(2)34(24(22)3)44-17-16-25-10-12-26(13-11-25)30-18-29-19-38-20-32(40(29)36(42)43)33(30)35(41)39(28-14-15-28)21-27-6-4-5-7-31(27)37/h4-13,28-29,32,38H,14-21H2,1-3H3,(H,42,43)/t29-,32-/m1/s1
InChIKeyRSZYWMLGUVNRNW-QLWXXVCSSA-N
XLogP6.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-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)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 91018684) is (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is Cc1ccc(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)c1C.
What is the InChIKey of (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is RSZYWMLGUVNRNW-QLWXXVCSSA-N. The full InChI is InChI=1S/C36H40FN3O4/c1-22-8-9-23(2)34(24(22)3)44-17-16-25-10-12-26(13-11-25)30-18-29-19-38-20-32(40(29)36(42)43)33(30)35(41)39(28-14-15-28)21-27-6-4-5-7-31(27)37/h4-13,28-29,32,38H,14-21H2,1-3H3,(H,42,43)/t29-,32-/m1/s1.
What are the key properties of (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 597.73 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 91018684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).