(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C40H40Cl2F2N4O5 — CID 24742817

IUPAC(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CN(C(C)=O)C[C@@H]2N3)C2CC2)c1
InChIInChI=1S/C40H40Cl2F2N4O5/c1-23(49)47-20-27-17-31(25-6-10-29(11-7-25)52-22-30-18-35(46-53-30)38-33(43)13-14-34(44)39(38)42)37(36(21-47)45-27)40(50)48(28-8-9-28)19-26-16-24(4-3-15-51-2)5-12-32(26)41/h5-7,10-14,16,18,27-28,36,45H,3-4,8-9,15,17,19-22H2,1-2H3/t27-,36+/m1/s1
InChIKeyFJTCTQUXSOYPCZ-YHZWMNSLSA-N
MW765.68 g/mol
LogP7.62
Rot. Bonds13

About (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 24742817) has the molecular formula C40H40Cl2F2N4O5 and a molecular weight of 765.68 g/mol. Its IUPAC name is (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID24742817
Molecular FormulaC40H40Cl2F2N4O5
Molecular Weight765.68 g/mol
Exact Mass764.23
IUPAC Name(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CN(C(C)=O)C[C@@H]2N3)C2CC2)c1
InChIInChI=1S/C40H40Cl2F2N4O5/c1-23(49)47-20-27-17-31(25-6-10-29(11-7-25)52-22-30-18-35(46-53-30)38-33(43)13-14-34(44)39(38)42)37(36(21-47)45-27)40(50)48(28-8-9-28)19-26-16-24(4-3-15-51-2)5-12-32(26)41/h5-7,10-14,16,18,27-28,36,45H,3-4,8-9,15,17,19-22H2,1-2H3/t27-,36+/m1/s1
InChIKeyFJTCTQUXSOYPCZ-YHZWMNSLSA-N
XLogP7.62
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.68
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 24742817) is (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CN(C(C)=O)C[C@@H]2N3)C2CC2)c1.
What is the InChIKey of (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is FJTCTQUXSOYPCZ-YHZWMNSLSA-N. The full InChI is InChI=1S/C40H40Cl2F2N4O5/c1-23(49)47-20-27-17-31(25-6-10-29(11-7-25)52-22-30-18-35(46-53-30)38-33(43)13-14-34(44)39(38)42)37(36(21-47)45-27)40(50)48(28-8-9-28)19-26-16-24(4-3-15-51-2)5-12-32(26)41/h5-7,10-14,16,18,27-28,36,45H,3-4,8-9,15,17,19-22H2,1-2H3/t27-,36+/m1/s1.
What are the key properties of (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 765.68 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-acetyl-7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 24742817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).