(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H34Cl2FN3O4 — CID 91232203

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Cl)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C34H34Cl2FN3O4/c1-21(41)39-19-25-17-28(22-6-11-27(12-7-22)43-14-15-44-32-16-24(37)8-13-30(32)36)33(31(20-39)38-25)34(42)40(26-9-10-26)18-23-4-2-3-5-29(23)35/h2-8,11-13,16,25-26,31,38H,9-10,14-15,17-20H2,1H3/t25-,31-/m1/s1
InChIKeyMTEBQCRREQMFAW-OOWIMERYSA-N
MW638.57 g/mol
LogP6.13
Rot. Bonds10

About (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91232203) has the molecular formula C34H34Cl2FN3O4 and a molecular weight of 638.57 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91232203
Molecular FormulaC34H34Cl2FN3O4
Molecular Weight638.57 g/mol
Exact Mass637.19
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Cl)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C34H34Cl2FN3O4/c1-21(41)39-19-25-17-28(22-6-11-27(12-7-22)43-14-15-44-32-16-24(37)8-13-30(32)36)33(31(20-39)38-25)34(42)40(26-9-10-26)18-23-4-2-3-5-29(23)35/h2-8,11-13,16,25-26,31,38H,9-10,14-15,17-20H2,1H3/t25-,31-/m1/s1
InChIKeyMTEBQCRREQMFAW-OOWIMERYSA-N
XLogP6.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91232203) is (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Cl)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is MTEBQCRREQMFAW-OOWIMERYSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O4/c1-21(41)39-19-25-17-28(22-6-11-27(12-7-22)43-14-15-44-32-16-24(37)8-13-30(32)36)33(31(20-39)38-25)34(42)40(26-9-10-26)18-23-4-2-3-5-29(23)35/h2-8,11-13,16,25-26,31,38H,9-10,14-15,17-20H2,1H3/t25-,31-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 638.57 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-5-fluorophenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91232203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).