(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C20H21ClN2O3 — CID 118755423

IUPAC(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2C/C=C/c1ccco1
InChIInChI=1S/C20H21ClN2O3/c1-13-9-17(19(25-2)11-16(13)21)23-14-10-18(20(23)24)22(12-14)7-3-5-15-6-4-8-26-15/h3-6,8-9,11,14,18H,7,10,12H2,1-2H3/b5-3+/t14-,18-/m0/s1
InChIKeyDMLFXSIBHFBVSA-XVFVWWDZSA-N
MW372.85 g/mol
LogP3.75
Rot. Bonds5

About (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 118755423) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID118755423
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2C/C=C/c1ccco1
InChIInChI=1S/C20H21ClN2O3/c1-13-9-17(19(25-2)11-16(13)21)23-14-10-18(20(23)24)22(12-14)7-3-5-15-6-4-8-26-15/h3-6,8-9,11,14,18H,7,10,12H2,1-2H3/b5-3+/t14-,18-/m0/s1
InChIKeyDMLFXSIBHFBVSA-XVFVWWDZSA-N
XLogP3.75
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 118755423) is (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2C[C@H]1CN2C/C=C/c1ccco1.
What is the InChIKey of (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is DMLFXSIBHFBVSA-XVFVWWDZSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-13-9-17(19(25-2)11-16(13)21)23-14-10-18(20(23)24)22(12-14)7-3-5-15-6-4-8-26-15/h3-6,8-9,11,14,18H,7,10,12H2,1-2H3/b5-3+/t14-,18-/m0/s1.
What are the key properties of (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 372.85 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 118755423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).