(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C17H15Cl2N3O2 — CID 118510632

IUPAC(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2cnccn2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C17H15Cl2N3O2/c18-10-2-1-9(7-11(10)19)22-17(23)16-14-4-3-13(24-14)15(16)12-8-20-5-6-21-12/h1-2,5-8,13-16H,3-4H2,(H,22,23)/t13-,14-,15+,16-/m0/s1
InChIKeyBDLPESNKYNGDQC-JONQDZQNSA-N
MW364.23 g/mol
LogP3.68
Rot. Bonds3

About (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510632) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510632
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Name(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2cnccn2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C17H15Cl2N3O2/c18-10-2-1-9(7-11(10)19)22-17(23)16-14-4-3-13(24-14)15(16)12-8-20-5-6-21-12/h1-2,5-8,13-16H,3-4H2,(H,22,23)/t13-,14-,15+,16-/m0/s1
InChIKeyBDLPESNKYNGDQC-JONQDZQNSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(1R,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510598
(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide
CID 139417240
(1R,2R,3S,4S)-3-(4-carbamoylphenyl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510771
N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793439
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(4-chloro-3-methylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129286784
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510738
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156654677

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510632) is (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2cnccn2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BDLPESNKYNGDQC-JONQDZQNSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c18-10-2-1-9(7-11(10)19)22-17(23)16-14-4-3-13(24-14)15(16)12-8-20-5-6-21-12/h1-2,5-8,13-16H,3-4H2,(H,22,23)/t13-,14-,15+,16-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 364.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).